# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f27ef818-67de-4cd4-ba90-a1038f9b8c90/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 K2Be2O3 / P2_1/c (14) / materials id 754587](https://mdr.nims.go.jp/datasets/95a95c52-9fae-4212-8631-0dd661b59b8e) ## 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: - [ 4.940376610000000, 0.000000000000000, -0.017427950000000 ] # a - [ 0.000000000000000, 8.112795980000000, 0.000000000000000 ] # b - [ -2.735672340000000, 0.000000000000000, 5.688550810000000 ] # c points: - symbol: K # 1 coordinates: [ 0.782525610000000, 0.649194920000000, 0.072753700000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.782525610000000, 0.850805080000000, 0.572753700000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.217474390000000, 0.149194920000000, 0.427246300000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.217474390000000, 0.350805080000000, 0.927246300000000 ] mass: 39.098300 - symbol: Be # 5 coordinates: [ 0.696349990000000, 0.489458840000000, 0.495439510000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.303650010000000, 0.989458840000000, 0.004560490000000 ] mass: 9.012182 - symbol: Be # 7 coordinates: [ 0.696349990000000, 0.010541160000000, 0.995439510000000 ] mass: 9.012182 - symbol: Be # 8 coordinates: [ 0.303650010000000, 0.510541160000000, 0.504560490000000 ] mass: 9.012182 - 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: [ 0.610317130000000, 0.054689030000000, 0.201614390000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.389682870000000, 0.554689030000000, 0.298385610000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.610317130000000, 0.445310970000000, 0.701614390000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.389682870000000, 0.945310970000000, 0.798385610000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.202757692739633, 0.000000000000000, 0.097507894413979 ] # a* - [ 0.000000000000000, 0.123262066797346, 0.000000000000000 ] # b* - [ 0.000621186493574, 0.000000000000000, 0.176090430790835 ] # c*unit_cell: lattice: - [ 4.940376610000000, 0.000000000000000, -0.017427950000000 ] # a - [ 0.000000000000000, 8.112795980000000, 0.000000000000000 ] # b - [ -2.735672340000000, 0.000000000000000, 5.688550810000000 ] # c points: - symbol: K # 1 coordinates: [ 0.782525610000000, 0.649194920000000, 0.072753700000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.782525610000000, 0.850805080000000, 0.572753700000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.217474390000000, 0.149194920000000, 0.427246300000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.217474390000000, 0.350805080000000, 0.927246300000000 ] mass: 39.098300 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.696349990000000, 0.489458840000000, 0.495439510000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.303650010000000, 0.989458840000000, 0.004560490000000 ] mass: 9.012182 reduced_to: 6 - symbol: Be # 7 coordinates: [ 0.696349990000000, 0.010541160000000, 0.995439510000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.303650010000000, 0.510541160000000, 0.504560490000000 ] mass: 9.012182 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: [ 0.610317130000000, 0.054689030000000, 0.201614390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.389682870000000, 0.554689030000000, 0.298385610000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.610317130000000, 0.445310970000000, 0.701614390000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.389682870000000, 0.945310970000000, 0.798385610000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 9.880753220000001, 0.000000000000000, -0.034855900000000 ] # a - [ 0.000000000000000, 16.225591959999999, 0.000000000000000 ] # b - [ -5.471344680000000, 0.000000000000000, 11.377101619999999 ] # c points: - symbol: K # 1 coordinates: [ 0.391262805000000, 0.324597460000000, 0.036376850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.891262805000000, 0.324597460000000, 0.036376850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.391262805000000, 0.824597460000000, 0.036376850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.891262805000000, 0.824597460000000, 0.036376850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.391262805000000, 0.324597460000000, 0.536376850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.891262805000000, 0.324597460000000, 0.536376850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.391262805000000, 0.824597460000000, 0.536376850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.891262805000000, 0.824597460000000, 0.536376850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.391262805000000, 0.425402540000000, 0.286376850000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.891262805000000, 0.425402540000000, 0.286376850000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.391262805000000, 0.925402540000000, 0.286376850000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.891262805000000, 0.925402540000000, 0.286376850000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.391262805000000, 0.425402540000000, 0.786376850000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.891262805000000, 0.425402540000000, 0.786376850000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.391262805000000, 0.925402540000000, 0.786376850000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.891262805000000, 0.925402540000000, 0.786376850000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.108737195000000, 0.074597460000000, 0.213623150000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.608737195000000, 0.074597460000000, 0.213623150000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.108737195000000, 0.574597460000000, 0.213623150000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.608737195000000, 0.574597460000000, 0.213623150000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.108737195000000, 0.074597460000000, 0.713623150000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.608737195000000, 0.074597460000000, 0.713623150000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.108737195000000, 0.574597460000000, 0.713623150000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.608737195000000, 0.574597460000000, 0.713623150000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.108737195000000, 0.175402540000000, 0.463623150000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.608737195000000, 0.175402540000000, 0.463623150000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.108737195000000, 0.675402540000000, 0.463623150000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.608737195000000, 0.675402540000000, 0.463623150000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.108737195000000, 0.175402540000000, 0.963623150000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.608737195000000, 0.175402540000000, 0.963623150000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.108737195000000, 0.675402540000000, 0.963623150000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.608737195000000, 0.675402540000000, 0.963623150000000 ] mass: 39.098300 reduced_to: 25 - symbol: Be # 33 coordinates: [ 0.348174995000000, 0.244729420000000, 0.247719755000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 34 coordinates: [ 0.848174995000000, 0.244729420000000, 0.247719755000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 35 coordinates: [ 0.348174995000000, 0.744729420000000, 0.247719755000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 36 coordinates: [ 0.848174995000000, 0.744729420000000, 0.247719755000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 37 coordinates: [ 0.348174995000000, 0.244729420000000, 0.747719755000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 38 coordinates: [ 0.848174995000000, 0.244729420000000, 0.747719755000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 39 coordinates: [ 0.348174995000000, 0.744729420000000, 0.747719755000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 40 coordinates: [ 0.848174995000000, 0.744729420000000, 0.747719755000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 41 coordinates: [ 0.151825005000000, 0.494729420000000, 0.002280245000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 42 coordinates: [ 0.651825005000000, 0.494729420000000, 0.002280245000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 43 coordinates: [ 0.151825005000000, 0.994729420000000, 0.002280245000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 44 coordinates: [ 0.651825005000000, 0.994729420000000, 0.002280245000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 45 coordinates: [ 0.151825005000000, 0.494729420000000, 0.502280245000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 46 coordinates: [ 0.651825005000000, 0.494729420000000, 0.502280245000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 47 coordinates: [ 0.151825005000000, 0.994729420000000, 0.502280245000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 48 coordinates: [ 0.651825005000000, 0.994729420000000, 0.502280245000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 49 coordinates: [ 0.348174995000000, 0.005270580000000, 0.497719755000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 50 coordinates: [ 0.848174995000000, 0.005270580000000, 0.497719755000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 51 coordinates: [ 0.348174995000000, 0.505270580000000, 0.497719755000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 52 coordinates: [ 0.848174995000000, 0.505270580000000, 0.497719755000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 53 coordinates: [ 0.348174995000000, 0.005270580000000, 0.997719755000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 54 coordinates: [ 0.848174995000000, 0.005270580000000, 0.997719755000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 55 coordinates: [ 0.348174995000000, 0.505270580000000, 0.997719755000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 56 coordinates: [ 0.848174995000000, 0.505270580000000, 0.997719755000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 57 coordinates: [ 0.151825005000000, 0.255270580000000, 0.252280245000000 ] mass: 9.012182 reduced_to: 57 - symbol: Be # 58 coordinates: [ 0.651825005000000, 0.255270580000000, 0.252280245000000 ] mass: 9.012182 reduced_to: 57 - symbol: Be # 59 coordinates: [ 0.151825005000000, 0.755270580000000, 0.252280245000000 ] mass: 9.012182 reduced_to: 57 - symbol: Be # 60 coordinates: [ 0.651825005000000, 0.755270580000000, 0.252280245000000 ] mass: 9.012182 reduced_to: 57 - symbol: Be # 61 coordinates: [ 0.151825005000000, 0.255270580000000, 0.752280245000000 ] mass: 9.012182 reduced_to: 57 - symbol: Be # 62 coordinates: [ 0.651825005000000, 0.255270580000000, 0.752280245000000 ] mass: 9.012182 reduced_to: 57 - symbol: Be # 63 coordinates: [ 0.151825005000000, 0.755270580000000, 0.752280245000000 ] mass: 9.012182 reduced_to: 57 - symbol: Be # 64 coordinates: [ 0.651825005000000, 0.755270580000000, 0.752280245000000 ] mass: 9.012182 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: [ 0.305158565000000, 0.027344515000000, 0.100807195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.805158565000000, 0.027344515000000, 0.100807195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.305158565000000, 0.527344515000000, 0.100807195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.805158565000000, 0.527344515000000, 0.100807195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.305158565000000, 0.027344515000000, 0.600807195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.805158565000000, 0.027344515000000, 0.600807195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.305158565000000, 0.527344515000000, 0.600807195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.805158565000000, 0.527344515000000, 0.600807195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.194841435000000, 0.277344515000000, 0.149192805000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.694841435000000, 0.277344515000000, 0.149192805000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.194841435000000, 0.777344515000000, 0.149192805000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.694841435000000, 0.777344515000000, 0.149192805000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.194841435000000, 0.277344515000000, 0.649192805000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.694841435000000, 0.277344515000000, 0.649192805000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.194841435000000, 0.777344515000000, 0.649192805000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.694841435000000, 0.777344515000000, 0.649192805000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.305158565000000, 0.222655485000000, 0.350807195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.805158565000000, 0.222655485000000, 0.350807195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.305158565000000, 0.722655485000000, 0.350807195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.805158565000000, 0.722655485000000, 0.350807195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.305158565000000, 0.222655485000000, 0.850807195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.805158565000000, 0.222655485000000, 0.850807195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.305158565000000, 0.722655485000000, 0.850807195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.805158565000000, 0.722655485000000, 0.850807195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.194841435000000, 0.472655485000000, 0.399192805000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.694841435000000, 0.472655485000000, 0.399192805000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.194841435000000, 0.972655485000000, 0.399192805000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.694841435000000, 0.972655485000000, 0.399192805000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.194841435000000, 0.472655485000000, 0.899192805000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.694841435000000, 0.472655485000000, 0.899192805000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.194841435000000, 0.972655485000000, 0.899192805000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.694841435000000, 0.972655485000000, 0.899192805000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.100452890000000, -0.023224100000000, 0.009674710000000 ] - [ -0.030915750000000, 1.114807620000000, -0.057714810000000 ] - [ 0.016565510000000, -0.046333970000000, 1.218865830000000 ]- # 2 (K) - [ 1.100452890000000, 0.023224100000000, 0.009674710000000 ] - [ 0.030915750000000, 1.114807620000000, 0.057714810000000 ] - [ 0.016565510000000, 0.046333970000000, 1.218865830000000 ]- # 3 (K) - [ 1.100452890000000, 0.023224100000000, 0.009674710000000 ] - [ 0.030915750000000, 1.114807620000000, 0.057714810000000 ] - [ 0.016565510000000, 0.046333970000000, 1.218865830000000 ]- # 4 (K) - [ 1.100452890000000, -0.023224100000000, 0.009674710000000 ] - [ -0.030915750000000, 1.114807620000000, -0.057714810000000 ] - [ 0.016565510000000, -0.046333970000000, 1.218865830000000 ]- # 5 (Be) - [ 2.186759440000000, -0.004209140000000, -0.010743130000000 ] - [ -0.005747710000000, 0.634619700000000, -0.298087370000000 ] - [ -0.012413410000000, -0.264583290000000, 1.287630170000000 ]- # 6 (Be) - [ 2.186759440000000, 0.004209140000000, -0.010743130000000 ] - [ 0.005747710000000, 0.634619700000000, 0.298087370000000 ] - [ -0.012413410000000, 0.264583290000000, 1.287630170000000 ]- # 7 (Be) - [ 2.186759440000000, 0.004209140000000, -0.010743130000000 ] - [ 0.005747710000000, 0.634619700000000, 0.298087370000000 ] - [ -0.012413410000000, 0.264583290000000, 1.287630170000000 ]- # 8 (Be) - [ 2.186759440000000, -0.004209140000000, -0.010743130000000 ] - [ -0.005747710000000, 0.634619700000000, -0.298087370000000 ] - [ -0.012413410000000, -0.264583290000000, 1.287630170000000 ]- # 9 (O) - [ -2.810126440000000, 0.008331560000000, -0.005194260000000 ] - [ -0.010227230000000, -1.074243770000000, 0.179093580000000 ] - [ -0.010197710000000, 0.141569360000000, -1.287318520000000 ]- # 10 (O) - [ -2.810126440000000, -0.008331560000000, -0.005194260000000 ] - 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