# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8fd87e13-356c-435f-932d-f0baf4663323/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 K2Mg2O3 / P2_1/c (14) / materials id 753662](https://mdr.nims.go.jp/datasets/01906247-173c-4655-990a-ac90ce8e978b) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.897871070000000, 0.000000000000000, 0.000260800000000 ] # a - [ 0.000000000000000, 6.227745760000000, 0.000000000000000 ] # b - [ -2.580377230000000, 0.000000000000000, 5.804019920000000 ] # c points: - symbol: K # 1 coordinates: [ 0.819665910000000, 0.629388830000000, 0.072588610000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.180334090000000, 0.129388830000000, 0.427411390000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.819665910000000, 0.870611170000000, 0.572588610000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.180334090000000, 0.370611170000000, 0.927411390000000 ] mass: 39.098300 - symbol: Mg # 5 coordinates: [ 0.663193730000000, 0.392458390000000, 0.424169060000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.663193730000000, 0.107541610000000, 0.924169060000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.336806270000000, 0.892458390000000, 0.075830940000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.336806270000000, 0.607541610000000, 0.575830940000000 ] mass: 24.305000 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.583651110000000, 0.142113810000000, 0.205258590000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.416348890000000, 0.642113810000000, 0.294741410000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.583651110000000, 0.357886190000000, 0.705258590000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.416348890000000, 0.857886190000000, 0.794741410000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.169549372864003, 0.000000000000000, 0.075379021286863 ] # a* - [ 0.000000000000000, 0.160571744341728, 0.000000000000000 ] # b* - [ -0.000007618594879, 0.000000000000000, 0.172290990543542 ] # c*unit_cell: lattice: - [ 5.897871070000000, 0.000000000000000, 0.000260800000000 ] # a - [ 0.000000000000000, 6.227745760000000, 0.000000000000000 ] # b - [ -2.580377230000000, 0.000000000000000, 5.804019920000000 ] # c points: - symbol: K # 1 coordinates: [ 0.819665910000000, 0.629388830000000, 0.072588610000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.180334090000000, 0.129388830000000, 0.427411390000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.819665910000000, 0.870611170000000, 0.572588610000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.180334090000000, 0.370611170000000, 0.927411390000000 ] mass: 39.098300 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.663193730000000, 0.392458390000000, 0.424169060000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.663193730000000, 0.107541610000000, 0.924169060000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.336806270000000, 0.892458390000000, 0.075830940000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.336806270000000, 0.607541610000000, 0.575830940000000 ] mass: 24.305000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.583651110000000, 0.142113810000000, 0.205258590000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.416348890000000, 0.642113810000000, 0.294741410000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.583651110000000, 0.357886190000000, 0.705258590000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.416348890000000, 0.857886190000000, 0.794741410000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 11.795742140000000, 0.000000000000000, 0.000521600000000 ] # a - [ 0.000000000000000, 12.455491520000001, 0.000000000000000 ] # b - [ -5.160754460000000, 0.000000000000000, 11.608039840000000 ] # c points: - symbol: K # 1 coordinates: [ 0.409832955000000, 0.314694415000000, 0.036294305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.909832955000000, 0.314694415000000, 0.036294305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.409832955000000, 0.814694415000000, 0.036294305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.909832955000000, 0.814694415000000, 0.036294305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.409832955000000, 0.314694415000000, 0.536294305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.909832955000000, 0.314694415000000, 0.536294305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.409832955000000, 0.814694415000000, 0.536294305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.909832955000000, 0.814694415000000, 0.536294305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.090167045000000, 0.064694415000000, 0.213705695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.590167045000000, 0.064694415000000, 0.213705695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.090167045000000, 0.564694415000000, 0.213705695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.590167045000000, 0.564694415000000, 0.213705695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.090167045000000, 0.064694415000000, 0.713705695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.590167045000000, 0.064694415000000, 0.713705695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.090167045000000, 0.564694415000000, 0.713705695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.590167045000000, 0.564694415000000, 0.713705695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.409832955000000, 0.435305585000000, 0.286294305000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.909832955000000, 0.435305585000000, 0.286294305000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.409832955000000, 0.935305585000000, 0.286294305000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.909832955000000, 0.935305585000000, 0.286294305000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.409832955000000, 0.435305585000000, 0.786294305000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.909832955000000, 0.435305585000000, 0.786294305000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.409832955000000, 0.935305585000000, 0.786294305000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.909832955000000, 0.935305585000000, 0.786294305000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.090167045000000, 0.185305585000000, 0.463705695000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.590167045000000, 0.185305585000000, 0.463705695000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.090167045000000, 0.685305585000000, 0.463705695000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.590167045000000, 0.685305585000000, 0.463705695000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.090167045000000, 0.185305585000000, 0.963705695000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.590167045000000, 0.185305585000000, 0.963705695000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.090167045000000, 0.685305585000000, 0.963705695000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.590167045000000, 0.685305585000000, 0.963705695000000 ] mass: 39.098300 reduced_to: 25 - symbol: Mg # 33 coordinates: [ 0.331596865000000, 0.196229195000000, 0.212084530000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.831596865000000, 0.196229195000000, 0.212084530000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.331596865000000, 0.696229195000000, 0.212084530000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 36 coordinates: [ 0.831596865000000, 0.696229195000000, 0.212084530000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 37 coordinates: [ 0.331596865000000, 0.196229195000000, 0.712084530000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 38 coordinates: [ 0.831596865000000, 0.196229195000000, 0.712084530000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 39 coordinates: [ 0.331596865000000, 0.696229195000000, 0.712084530000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 40 coordinates: [ 0.831596865000000, 0.696229195000000, 0.712084530000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 41 coordinates: [ 0.331596865000000, 0.053770805000000, 0.462084530000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 42 coordinates: [ 0.831596865000000, 0.053770805000000, 0.462084530000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 43 coordinates: [ 0.331596865000000, 0.553770805000000, 0.462084530000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 44 coordinates: [ 0.831596865000000, 0.553770805000000, 0.462084530000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 45 coordinates: [ 0.331596865000000, 0.053770805000000, 0.962084530000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 46 coordinates: [ 0.831596865000000, 0.053770805000000, 0.962084530000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 47 coordinates: [ 0.331596865000000, 0.553770805000000, 0.962084530000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 48 coordinates: [ 0.831596865000000, 0.553770805000000, 0.962084530000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 49 coordinates: [ 0.168403135000000, 0.446229195000000, 0.037915470000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 50 coordinates: [ 0.668403135000000, 0.446229195000000, 0.037915470000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 51 coordinates: [ 0.168403135000000, 0.946229195000000, 0.037915470000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 52 coordinates: [ 0.668403135000000, 0.946229195000000, 0.037915470000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 53 coordinates: [ 0.168403135000000, 0.446229195000000, 0.537915470000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 54 coordinates: [ 0.668403135000000, 0.446229195000000, 0.537915470000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 55 coordinates: [ 0.168403135000000, 0.946229195000000, 0.537915470000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 56 coordinates: [ 0.668403135000000, 0.946229195000000, 0.537915470000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 57 coordinates: [ 0.168403135000000, 0.303770805000000, 0.287915470000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 58 coordinates: [ 0.668403135000000, 0.303770805000000, 0.287915470000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 59 coordinates: [ 0.168403135000000, 0.803770805000000, 0.287915470000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 60 coordinates: [ 0.668403135000000, 0.803770805000000, 0.287915470000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 61 coordinates: [ 0.168403135000000, 0.303770805000000, 0.787915470000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 62 coordinates: [ 0.668403135000000, 0.303770805000000, 0.787915470000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 63 coordinates: [ 0.168403135000000, 0.803770805000000, 0.787915470000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 64 coordinates: [ 0.668403135000000, 0.803770805000000, 0.787915470000000 ] mass: 24.305000 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.291825555000000, 0.071056905000000, 0.102629295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.791825555000000, 0.071056905000000, 0.102629295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.291825555000000, 0.571056905000000, 0.102629295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.791825555000000, 0.571056905000000, 0.102629295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.291825555000000, 0.071056905000000, 0.602629295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.791825555000000, 0.071056905000000, 0.602629295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.291825555000000, 0.571056905000000, 0.602629295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.791825555000000, 0.571056905000000, 0.602629295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.208174445000000, 0.321056905000000, 0.147370705000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.708174445000000, 0.321056905000000, 0.147370705000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.208174445000000, 0.821056905000000, 0.147370705000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.708174445000000, 0.821056905000000, 0.147370705000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.208174445000000, 0.321056905000000, 0.647370705000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.708174445000000, 0.321056905000000, 0.647370705000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.208174445000000, 0.821056905000000, 0.647370705000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.708174445000000, 0.821056905000000, 0.647370705000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.291825555000000, 0.178943095000000, 0.352629295000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.791825555000000, 0.178943095000000, 0.352629295000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.291825555000000, 0.678943095000000, 0.352629295000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.791825555000000, 0.678943095000000, 0.352629295000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.291825555000000, 0.178943095000000, 0.852629295000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.791825555000000, 0.178943095000000, 0.852629295000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.291825555000000, 0.678943095000000, 0.852629295000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.791825555000000, 0.678943095000000, 0.852629295000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.208174445000000, 0.428943095000000, 0.397370705000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.708174445000000, 0.428943095000000, 0.397370705000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.208174445000000, 0.928943095000000, 0.397370705000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.708174445000000, 0.928943095000000, 0.397370705000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.208174445000000, 0.428943095000000, 0.897370705000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.708174445000000, 0.428943095000000, 0.897370705000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.208174445000000, 0.928943095000000, 0.897370705000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.708174445000000, 0.928943095000000, 0.897370705000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.078878890000000, 0.023952730000000, 0.055816310000000 ] - [ 0.029256620000000, 1.121300920000000, -0.056375830000000 ] - [ 0.061378570000000, -0.049832180000000, 1.157426960000000 ]- # 2 (K) - [ 1.078878890000000, -0.023952730000000, 0.055816310000000 ] - [ -0.029256620000000, 1.121300920000000, 0.056375830000000 ] - [ 0.061378570000000, 0.049832180000000, 1.157426960000000 ]- # 3 (K) - [ 1.078878890000000, -0.023952730000000, 0.055816310000000 ] - [ -0.029256620000000, 1.121300920000000, 0.056375830000000 ] - [ 0.061378570000000, 0.049832180000000, 1.157426960000000 ]- # 4 (K) - [ 1.078878890000000, 0.023952730000000, 0.055816310000000 ] - [ 0.029256620000000, 1.121300920000000, -0.056375830000000 ] - [ 0.061378570000000, -0.049832180000000, 1.157426960000000 ]- # 5 (Mg) - [ 1.779376660000000, -0.049544870000000, -0.044406660000000 ] - 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[ 0.059431030000000, -1.816901730000000, -0.029584150000000 ] - [ -0.106918440000000, 0.040866630000000, -1.781583780000000 ]- # 11 (O) - [ -1.772344420000000, -0.070218990000000, 0.061071970000000 ] - [ -0.058610230000000, -1.928523020000000, -0.261324220000000 ] - [ 0.035952630000000, -0.187853060000000, -1.947559900000000 ]- # 12 (O) - [ -1.772344420000000, 0.070218990000000, 0.061071970000000 ] - [ 0.058610230000000, -1.928523020000000, 0.261324220000000 ] - [ 0.035952630000000, 0.187853060000000, -1.947559900000000 ]- # 13 (O) - [ -1.772344420000000, 0.070218990000000, 0.061071970000000 ] - [ 0.058610230000000, -1.928523020000000, 0.261324220000000 ] - [ 0.035952630000000, 0.187853060000000, -1.947559900000000 ]- # 14 (O) - [ -1.772344420000000, -0.070218990000000, 0.061071970000000 ] - [ -0.058610230000000, -1.928523020000000, -0.261324220000000 ] - [ 0.035952630000000, -0.187853060000000, -1.947559900000000 ]dielectric_constant: - [ 3.020325030000000, 0.000000000000000, -0.014792720000000 ] - 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