# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc700d30-ef9f-4f6c-9dd2-e642cc722153/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 LiAlSiO4 / Pna2_1 (33) / materials id 559689](https://mdr.nims.go.jp/datasets/3e68b6bc-aad6-4e83-86df-1084c57fe5b5) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.984958490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.593585080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.928826700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.352571520000000, 0.987338120000000, 0.256416740000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.147428480000000, 0.487338120000000, 0.756416740000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.647428480000000, 0.012661880000000, 0.756416740000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.852571520000000, 0.512661880000000, 0.256416740000000 ] mass: 6.941000 - symbol: Al # 5 coordinates: [ 0.672573540000000, 0.512643130000000, 0.751833410000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.827426460000000, 0.012643130000000, 0.251833410000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.327426460000000, 0.487356870000000, 0.251833410000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.172573540000000, 0.987356870000000, 0.751833410000000 ] mass: 26.981539 - symbol: Si # 9 coordinates: [ 0.592524270000000, 0.275898430000000, 0.250778840000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.092524270000000, 0.224101570000000, 0.250778840000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.907475730000000, 0.775898430000000, 0.750778840000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.407475730000000, 0.724101570000000, 0.750778840000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.169690880000000, 0.036348740000000, 0.400712230000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.830309120000000, 0.963651260000000, 0.900712230000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.621348120000000, 0.291781780000000, 0.924057650000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.378651880000000, 0.708218220000000, 0.424057650000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.330309120000000, 0.536348740000000, 0.900712230000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.568105750000000, 0.726145320000000, 0.812576200000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.878651880000000, 0.791781780000000, 0.424057650000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.669690880000000, 0.463651260000000, 0.400712230000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.838702710000000, 0.564682790000000, 0.858024920000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.431894250000000, 0.273854680000000, 0.312576200000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.161297290000000, 0.435317210000000, 0.358024920000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.338702710000000, 0.935317210000000, 0.858024920000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.661297290000000, 0.064682790000000, 0.358024920000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.931894250000000, 0.226145320000000, 0.312576200000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.121348120000000, 0.208218220000000, 0.924057650000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.068105750000000, 0.773854680000000, 0.812576200000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.100150641687845, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151662561090362, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.202888042300209 ] # c*unit_cell: lattice: - [ 9.984958490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.593585080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.928826700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.352571520000000, 0.987338120000000, 0.256416740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.147428480000000, 0.487338120000000, 0.756416740000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.647428480000000, 0.012661880000000, 0.756416740000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.852571520000000, 0.512661880000000, 0.256416740000000 ] mass: 6.941000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.672573540000000, 0.512643130000000, 0.751833410000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.827426460000000, 0.012643130000000, 0.251833410000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.327426460000000, 0.487356870000000, 0.251833410000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.172573540000000, 0.987356870000000, 0.751833410000000 ] mass: 26.981539 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.592524270000000, 0.275898430000000, 0.250778840000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.092524270000000, 0.224101570000000, 0.250778840000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.907475730000000, 0.775898430000000, 0.750778840000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.407475730000000, 0.724101570000000, 0.750778840000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.169690880000000, 0.036348740000000, 0.400712230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.830309120000000, 0.963651260000000, 0.900712230000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.621348120000000, 0.291781780000000, 0.924057650000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.378651880000000, 0.708218220000000, 0.424057650000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.330309120000000, 0.536348740000000, 0.900712230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.568105750000000, 0.726145320000000, 0.812576200000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.878651880000000, 0.791781780000000, 0.424057650000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.669690880000000, 0.463651260000000, 0.400712230000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.838702710000000, 0.564682790000000, 0.858024920000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.431894250000000, 0.273854680000000, 0.312576200000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.161297290000000, 0.435317210000000, 0.358024920000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.338702710000000, 0.935317210000000, 0.858024920000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.661297290000000, 0.064682790000000, 0.358024920000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.931894250000000, 0.226145320000000, 0.312576200000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.121348120000000, 0.208218220000000, 0.924057650000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.068105750000000, 0.773854680000000, 0.812576200000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.984958490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.187170160000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.857653400000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.352571520000000, 0.493669060000000, 0.128208370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.352571520000000, 0.993669060000000, 0.128208370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.352571520000000, 0.493669060000000, 0.628208370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.352571520000000, 0.993669060000000, 0.628208370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.147428480000000, 0.243669060000000, 0.378208370000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.147428480000000, 0.743669060000000, 0.378208370000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.147428480000000, 0.243669060000000, 0.878208370000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.147428480000000, 0.743669060000000, 0.878208370000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.647428480000000, 0.006330940000000, 0.378208370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.647428480000000, 0.506330940000000, 0.378208370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.647428480000000, 0.006330940000000, 0.878208370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.647428480000000, 0.506330940000000, 0.878208370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.852571520000000, 0.256330940000000, 0.128208370000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.852571520000000, 0.756330940000000, 0.128208370000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.852571520000000, 0.256330940000000, 0.628208370000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.852571520000000, 0.756330940000000, 0.628208370000000 ] mass: 6.941000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.672573540000000, 0.256321565000000, 0.375916705000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.672573540000000, 0.756321565000000, 0.375916705000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.672573540000000, 0.256321565000000, 0.875916705000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.672573540000000, 0.756321565000000, 0.875916705000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.827426460000000, 0.006321565000000, 0.125916705000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.827426460000000, 0.506321565000000, 0.125916705000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.827426460000000, 0.006321565000000, 0.625916705000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.827426460000000, 0.506321565000000, 0.625916705000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.327426460000000, 0.243678435000000, 0.125916705000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.327426460000000, 0.743678435000000, 0.125916705000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.327426460000000, 0.243678435000000, 0.625916705000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.327426460000000, 0.743678435000000, 0.625916705000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.172573540000000, 0.493678435000000, 0.375916705000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.172573540000000, 0.993678435000000, 0.375916705000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.172573540000000, 0.493678435000000, 0.875916705000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.172573540000000, 0.993678435000000, 0.875916705000000 ] mass: 26.981539 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.592524270000000, 0.137949215000000, 0.125389420000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.592524270000000, 0.637949215000000, 0.125389420000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.592524270000000, 0.137949215000000, 0.625389420000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.592524270000000, 0.637949215000000, 0.625389420000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.092524270000000, 0.112050785000000, 0.125389420000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.092524270000000, 0.612050785000000, 0.125389420000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.092524270000000, 0.112050785000000, 0.625389420000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.092524270000000, 0.612050785000000, 0.625389420000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.907475730000000, 0.387949215000000, 0.375389420000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.907475730000000, 0.887949215000000, 0.375389420000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.907475730000000, 0.387949215000000, 0.875389420000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.907475730000000, 0.887949215000000, 0.875389420000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.407475730000000, 0.362050785000000, 0.375389420000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.407475730000000, 0.862050785000000, 0.375389420000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.407475730000000, 0.362050785000000, 0.875389420000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.407475730000000, 0.862050785000000, 0.875389420000000 ] mass: 28.085500 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.169690880000000, 0.018174370000000, 0.200356115000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.169690880000000, 0.518174370000000, 0.200356115000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.169690880000000, 0.018174370000000, 0.700356115000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.169690880000000, 0.518174370000000, 0.700356115000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.830309120000000, 0.481825630000000, 0.450356115000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.830309120000000, 0.981825630000000, 0.450356115000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.830309120000000, 0.481825630000000, 0.950356115000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.830309120000000, 0.981825630000000, 0.950356115000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.621348120000000, 0.145890890000000, 0.462028825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.621348120000000, 0.645890890000000, 0.462028825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.621348120000000, 0.145890890000000, 0.962028825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.621348120000000, 0.645890890000000, 0.962028825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.378651880000000, 0.354109110000000, 0.212028825000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.378651880000000, 0.854109110000000, 0.212028825000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.378651880000000, 0.354109110000000, 0.712028825000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.378651880000000, 0.854109110000000, 0.712028825000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.330309120000000, 0.268174370000000, 0.450356115000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.330309120000000, 0.768174370000000, 0.450356115000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.330309120000000, 0.268174370000000, 0.950356115000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.330309120000000, 0.768174370000000, 0.950356115000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.568105750000000, 0.363072660000000, 0.406288100000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.568105750000000, 0.863072660000000, 0.406288100000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.568105750000000, 0.363072660000000, 0.906288100000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.568105750000000, 0.863072660000000, 0.906288100000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.878651880000000, 0.395890890000000, 0.212028825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.878651880000000, 0.895890890000000, 0.212028825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.878651880000000, 0.395890890000000, 0.712028825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.878651880000000, 0.895890890000000, 0.712028825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.669690880000000, 0.231825630000000, 0.200356115000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.669690880000000, 0.731825630000000, 0.200356115000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.669690880000000, 0.231825630000000, 0.700356115000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.669690880000000, 0.731825630000000, 0.700356115000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.838702710000000, 0.282341395000000, 0.429012460000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.838702710000000, 0.782341395000000, 0.429012460000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.838702710000000, 0.282341395000000, 0.929012460000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.838702710000000, 0.782341395000000, 0.929012460000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.431894250000000, 0.136927340000000, 0.156288100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.431894250000000, 0.636927340000000, 0.156288100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.431894250000000, 0.136927340000000, 0.656288100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.431894250000000, 0.636927340000000, 0.656288100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.161297290000000, 0.217658605000000, 0.179012460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.161297290000000, 0.717658605000000, 0.179012460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.161297290000000, 0.217658605000000, 0.679012460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.161297290000000, 0.717658605000000, 0.679012460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.338702710000000, 0.467658605000000, 0.429012460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.338702710000000, 0.967658605000000, 0.429012460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.338702710000000, 0.467658605000000, 0.929012460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.338702710000000, 0.967658605000000, 0.929012460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.661297290000000, 0.032341395000000, 0.179012460000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.661297290000000, 0.532341395000000, 0.179012460000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.661297290000000, 0.032341395000000, 0.679012460000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.661297290000000, 0.532341395000000, 0.679012460000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.931894250000000, 0.113072660000000, 0.156288100000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.931894250000000, 0.613072660000000, 0.156288100000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.931894250000000, 0.113072660000000, 0.656288100000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.931894250000000, 0.613072660000000, 0.656288100000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.121348120000000, 0.104109110000000, 0.462028825000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.121348120000000, 0.604109110000000, 0.462028825000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.121348120000000, 0.104109110000000, 0.962028825000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.121348120000000, 0.604109110000000, 0.962028825000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.068105750000000, 0.386927340000000, 0.406288100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.068105750000000, 0.886927340000000, 0.406288100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.068105750000000, 0.386927340000000, 0.906288100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.068105750000000, 0.886927340000000, 0.906288100000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.019561780000000, 0.040859510000000, -0.017387530000000 ] - [ 0.012015220000000, 1.150305000000000, 0.024052920000000 ] - [ -0.020424890000000, -0.036865200000000, 1.060148250000000 ]- # 2 (Li) - [ 1.019561780000000, -0.040859510000000, 0.017387530000000 ] - [ -0.012015220000000, 1.150305000000000, 0.024052920000000 ] - [ 0.020424890000000, -0.036865200000000, 1.060148250000000 ]- # 3 (Li) - [ 1.019561780000000, 0.040859510000000, 0.017387530000000 ] - [ 0.012015220000000, 1.150305000000000, -0.024052920000000 ] - [ 0.020424890000000, 0.036865200000000, 1.060148250000000 ]- # 4 (Li) - [ 1.019561780000000, -0.040859510000000, -0.017387530000000 ] - [ -0.012015220000000, 1.150305000000000, -0.024052920000000 ] - [ -0.020424890000000, 0.036865200000000, 1.060148250000000 ]- # 5 (Al) - [ 2.645996690000000, -0.079159090000000, 0.064155400000000 ] - [ 0.262203360000000, 2.480214530000000, 0.137003510000000 ] - [ -0.092746520000000, -0.189918000000000, 2.692974250000000 ]- # 6 (Al) - [ 2.645996690000000, 0.079159090000000, -0.064155400000000 ] - [ -0.262203360000000, 2.480214530000000, 0.137003510000000 ] - [ 0.092746520000000, -0.189918000000000, 2.692974250000000 ]- # 7 (Al) - [ 2.645996690000000, -0.079159090000000, -0.064155400000000 ] - [ 0.262203360000000, 2.480214530000000, -0.137003510000000 ] - [ 0.092746520000000, 0.189918000000000, 2.692974250000000 ]- # 8 (Al) - [ 2.645996690000000, 0.079159090000000, 0.064155400000000 ] - [ -0.262203360000000, 2.480214530000000, -0.137003510000000 ] - [ -0.092746520000000, 0.189918000000000, 2.692974250000000 ]- # 9 (Si) - [ 3.043545050000001, -0.266104790000000, -0.001779100000000 ] - [ -0.169666340000000, 2.725024230000000, -0.114766900000000 ] - [ 0.071611550000000, 0.176832440000000, 2.948787500000000 ]- # 10 (Si) - [ 3.043545050000001, 0.266104790000000, -0.001779100000000 ] - [ 0.169666340000000, 2.725024230000000, 0.114766900000000 ] - [ 0.071611550000000, -0.176832440000000, 2.948787500000000 ]- # 11 (Si) - [ 3.043545050000001, 0.266104790000000, 0.001779100000000 ] - [ 0.169666340000000, 2.725024230000000, -0.114766900000000 ] - [ -0.071611550000000, 0.176832440000000, 2.948787500000000 ]- # 12 (Si) - [ 3.043545050000001, -0.266104790000000, 0.001779100000000 ] - [ -0.169666340000000, 2.725024230000000, 0.114766900000000 ] - [ -0.071611550000000, -0.176832440000000, 2.948787500000000 ]- # 13 (O) - [ -1.460024980000000, 0.191568430000000, -0.135321920000000 ] - [ 0.318899050000000, -1.551122530000000, 0.472251120000000 ] - [ -0.167575110000000, 0.466678570000000, -1.951180790000000 ]- # 14 (O) - [ -1.460024980000000, 0.191568430000000, 0.135321920000000 ] - [ 0.318899050000000, -1.551122530000000, -0.472251120000000 ] - [ 0.167575110000000, -0.466678570000000, -1.951180790000000 ]- # 15 (O) - [ -1.196361650000000, 0.022762950000000, 0.184628340000000 ] - [ -0.046798780000000, -1.566777340000000, 0.298661210000000 ] - [ 0.211337270000000, 0.313202570000000, -2.199467890000000 ]- # 16 (O) - [ -1.196361650000000, 0.022762950000000, -0.184628340000000 ] - [ -0.046798780000000, -1.566777340000000, -0.298661210000000 ] - [ -0.211337270000000, -0.313202570000000, -2.199467890000000 ]- # 17 (O) - [ -1.460024980000000, -0.191568430000000, 0.135321920000000 ] - [ -0.318899050000000, -1.551122530000000, 0.472251120000000 ] - [ 0.167575110000000, 0.466678570000000, -1.951180790000000 ]- # 18 (O) - [ -2.281445020000000, 0.263299640000000, -0.062544410000000 ] - [ 0.157959010000000, -1.509285850000000, -0.030363210000000 ] - [ -0.043825270000000, 0.016765880000000, -1.133768130000000 ]- # 19 (O) - [ -1.196361650000000, -0.022762950000000, -0.184628340000000 ] - [ 0.046798780000000, -1.566777340000000, 0.298661210000000 ] - [ -0.211337270000000, 0.313202570000000, -2.199467890000000 ]- # 20 (O) - [ -1.460024980000000, -0.191568430000000, -0.135321920000000 ] - [ -0.318899050000000, -1.551122530000000, -0.472251120000000 ] - [ -0.167575110000000, -0.466678570000000, -1.951180790000000 ]- # 21 (O) - [ -1.771271890000000, -0.468090090000000, -0.011955200000000 ] - [ -0.528097680000000, -1.728358020000000, 0.220230650000000 ] - [ 0.011775030000000, 0.166226050000000, -1.417493190000000 ]- # 22 (O) - [ -2.281445020000000, 0.263299640000000, 0.062544410000000 ] - [ 0.157959010000000, -1.509285850000000, 0.030363210000000 ] - [ 0.043825270000000, -0.016765880000000, -1.133768130000000 ]- # 23 (O) - [ -1.771271890000000, -0.468090090000000, 0.011955200000000 ] - [ -0.528097680000000, -1.728358020000000, -0.220230650000000 ] - [ -0.011775030000000, -0.166226050000000, -1.417493190000000 ]- # 24 (O) - [ -1.771271890000000, 0.468090090000000, -0.011955200000000 ] - [ 0.528097680000000, -1.728358020000000, -0.220230650000000 ] - [ 0.011775030000000, -0.166226050000000, -1.417493190000000 ]- # 25 (O) - [ -1.771271890000000, 0.468090090000000, 0.011955200000000 ] - [ 0.528097680000000, -1.728358020000000, 0.220230650000000 ] - [ -0.011775030000000, 0.166226050000000, -1.417493190000000 ]- # 26 (O) - [ -2.281445020000000, -0.263299640000000, 0.062544410000000 ] - [ -0.157959010000000, -1.509285850000000, -0.030363210000000 ] - [ 0.043825270000000, 0.016765880000000, -1.133768130000000 ]- # 27 (O) - [ -1.196361650000000, -0.022762950000000, 0.184628340000000 ] - [ 0.046798780000000, -1.566777340000000, -0.298661210000000 ] - [ 0.211337270000000, -0.313202570000000, -2.199467890000000 ]- # 28 (O) - [ -2.281445020000000, -0.263299640000000, -0.062544410000000 ] - [ -0.157959010000000, -1.509285850000000, 0.030363210000000 ] - [ -0.043825270000000, -0.016765880000000, -1.133768130000000 ]dielectric_constant: - [ 2.614911360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.537921130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.602474540000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0347032100000000, 0.0024335800000000, 0.0025025000000000 ] - 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