# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df005c25-0062-4d65-ba96-475756303093/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 LiPPbO4 / Pna2_1 (33) / materials id 22694](https://mdr.nims.go.jp/datasets/fb5b5bf5-b64d-4b58-b623-d1b67bff5d45) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.908454010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.626372580000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.947832430000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.324642110000000, 0.349548510000000, 0.700573030000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.675357890000000, 0.650451490000000, 0.200573030000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.175357890000000, 0.849548510000000, 0.200573030000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.824642110000000, 0.150451490000000, 0.700573030000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.488032190000000, 0.942832870000000, 0.198279210000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.511967810000000, 0.057167130000000, 0.698279210000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.011967810000000, 0.442832870000000, 0.698279210000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.988032190000000, 0.557167130000000, 0.198279210000000 ] mass: 6.941000 - symbol: O # 9 coordinates: [ 0.247618990000000, 0.351016820000000, 0.082878430000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.752381010000000, 0.648983180000000, 0.582878430000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.252381010000000, 0.851016820000000, 0.582878430000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.747618990000000, 0.148983180000000, 0.082878430000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.397811500000000, 0.471257700000000, 0.109318050000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.602188500000000, 0.528742300000000, 0.609318050000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.102188500000000, 0.971257700000000, 0.609318050000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.897811500000000, 0.028742300000000, 0.109318050000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.235141290000000, 0.258591100000000, 0.579804970000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.764858710000000, 0.741408900000000, 0.079804970000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.264858710000000, 0.758591100000000, 0.079804970000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.735141290000000, 0.241408900000000, 0.579804970000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.056381730000000, 0.147852180000000, 0.557211800000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.943618270000000, 0.852147820000000, 0.057211800000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.443618270000000, 0.647852180000000, 0.057211800000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.556381730000000, 0.352147820000000, 0.557211800000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.203511870000000, 0.181250040000000, 0.000946590000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.796488130000000, 0.818749960000000, 0.500946590000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.296488130000000, 0.681250040000000, 0.500946590000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.703511870000000, 0.318749960000000, 0.000946590000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.373796490000000, 0.136416410000000, 0.597924300000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.626203510000000, 0.863583590000000, 0.097924300000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.126203510000000, 0.636416410000000, 0.097924300000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.873796490000000, 0.363583590000000, 0.597924300000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.721211850000000, 0.071658880000000, 0.505833060000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.278788150000000, 0.928341120000000, 0.005833060000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.778788150000000, 0.571658880000000, 0.005833060000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.221211850000000, 0.428341120000000, 0.505833060000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.583153950000000, 0.031960550000000, 0.063551120000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.416846050000000, 0.968039450000000, 0.563551120000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.916846050000000, 0.531960550000000, 0.563551120000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.083153950000000, 0.468039450000000, 0.063551120000000 ] mass: 15.999400 - symbol: P # 41 coordinates: [ 0.234515250000000, 0.428747860000000, 0.194715290000000 ] mass: 30.973762 - symbol: P # 42 coordinates: [ 0.765484750000000, 0.571252140000000, 0.694715290000000 ] mass: 30.973762 - symbol: P # 43 coordinates: [ 0.265484750000000, 0.928747860000000, 0.694715290000000 ] mass: 30.973762 - symbol: P # 44 coordinates: [ 0.734515250000000, 0.071252140000000, 0.194715290000000 ] mass: 30.973762 - symbol: P # 45 coordinates: [ 0.718410960000000, 0.319734050000000, 0.688876490000000 ] mass: 30.973762 - symbol: P # 46 coordinates: [ 0.281589040000000, 0.680265950000000, 0.188876490000000 ] mass: 30.973762 - symbol: P # 47 coordinates: [ 0.781589040000000, 0.819734050000000, 0.188876490000000 ] mass: 30.973762 - symbol: P # 48 coordinates: [ 0.218410960000000, 0.180265950000000, 0.688876490000000 ] mass: 30.973762 - symbol: Pb # 49 coordinates: [ 0.523490170000000, 0.231501230000000, 0.238427310000000 ] mass: 207.200000 - symbol: Pb # 50 coordinates: [ 0.476509830000000, 0.768498770000000, 0.738427310000000 ] mass: 207.200000 - symbol: Pb # 51 coordinates: [ 0.976509830000000, 0.731501230000000, 0.738427310000000 ] mass: 207.200000 - symbol: Pb # 52 coordinates: [ 0.023490170000000, 0.268498770000000, 0.238427310000000 ] mass: 207.200000 - symbol: Pb # 53 coordinates: [ 0.681119370000000, 0.446830860000000, 0.249660290000000 ] mass: 207.200000 - symbol: Pb # 54 coordinates: [ 0.318880630000000, 0.553169140000000, 0.749660290000000 ] mass: 207.200000 - symbol: Pb # 55 coordinates: [ 0.818880630000000, 0.946830860000000, 0.749660290000000 ] mass: 207.200000 - symbol: Pb # 56 coordinates: [ 0.181119370000000, 0.053169140000000, 0.249660290000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.126446964063460, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.053687318650210, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.202108703992629 ] # c*unit_cell: lattice: - [ 7.908454010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.626372580000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.947832430000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.324642110000000, 0.349548510000000, 0.700573030000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.675357890000000, 0.650451490000000, 0.200573030000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.175357890000000, 0.849548510000000, 0.200573030000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.824642110000000, 0.150451490000000, 0.700573030000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.488032190000000, 0.942832870000000, 0.198279210000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.511967810000000, 0.057167130000000, 0.698279210000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.011967810000000, 0.442832870000000, 0.698279210000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.988032190000000, 0.557167130000000, 0.198279210000000 ] mass: 6.941000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.247618990000000, 0.351016820000000, 0.082878430000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.752381010000000, 0.648983180000000, 0.582878430000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.252381010000000, 0.851016820000000, 0.582878430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.747618990000000, 0.148983180000000, 0.082878430000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.397811500000000, 0.471257700000000, 0.109318050000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.602188500000000, 0.528742300000000, 0.609318050000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.102188500000000, 0.971257700000000, 0.609318050000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.897811500000000, 0.028742300000000, 0.109318050000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.235141290000000, 0.258591100000000, 0.579804970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.764858710000000, 0.741408900000000, 0.079804970000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.264858710000000, 0.758591100000000, 0.079804970000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.735141290000000, 0.241408900000000, 0.579804970000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.056381730000000, 0.147852180000000, 0.557211800000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.943618270000000, 0.852147820000000, 0.057211800000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.443618270000000, 0.647852180000000, 0.057211800000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.556381730000000, 0.352147820000000, 0.557211800000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.203511870000000, 0.181250040000000, 0.000946590000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.796488130000000, 0.818749960000000, 0.500946590000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.296488130000000, 0.681250040000000, 0.500946590000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.703511870000000, 0.318749960000000, 0.000946590000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.373796490000000, 0.136416410000000, 0.597924300000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.626203510000000, 0.863583590000000, 0.097924300000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.126203510000000, 0.636416410000000, 0.097924300000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.873796490000000, 0.363583590000000, 0.597924300000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.721211850000000, 0.071658880000000, 0.505833060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.278788150000000, 0.928341120000000, 0.005833060000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.778788150000000, 0.571658880000000, 0.005833060000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.221211850000000, 0.428341120000000, 0.505833060000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.583153950000000, 0.031960550000000, 0.063551120000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.416846050000000, 0.968039450000000, 0.563551120000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.916846050000000, 0.531960550000000, 0.563551120000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.083153950000000, 0.468039450000000, 0.063551120000000 ] mass: 15.999400 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.234515250000000, 0.428747860000000, 0.194715290000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.765484750000000, 0.571252140000000, 0.694715290000000 ] mass: 30.973762 reduced_to: 42 - symbol: P # 43 coordinates: [ 0.265484750000000, 0.928747860000000, 0.694715290000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.734515250000000, 0.071252140000000, 0.194715290000000 ] mass: 30.973762 reduced_to: 44 - symbol: P # 45 coordinates: [ 0.718410960000000, 0.319734050000000, 0.688876490000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.281589040000000, 0.680265950000000, 0.188876490000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 47 coordinates: [ 0.781589040000000, 0.819734050000000, 0.188876490000000 ] mass: 30.973762 reduced_to: 47 - symbol: P # 48 coordinates: [ 0.218410960000000, 0.180265950000000, 0.688876490000000 ] mass: 30.973762 reduced_to: 48 - symbol: Pb # 49 coordinates: [ 0.523490170000000, 0.231501230000000, 0.238427310000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.476509830000000, 0.768498770000000, 0.738427310000000 ] mass: 207.200000 reduced_to: 50 - symbol: Pb # 51 coordinates: [ 0.976509830000000, 0.731501230000000, 0.738427310000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 52 coordinates: [ 0.023490170000000, 0.268498770000000, 0.238427310000000 ] mass: 207.200000 reduced_to: 52 - symbol: Pb # 53 coordinates: [ 0.681119370000000, 0.446830860000000, 0.249660290000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 54 coordinates: [ 0.318880630000000, 0.553169140000000, 0.749660290000000 ] mass: 207.200000 reduced_to: 54 - symbol: Pb # 55 coordinates: [ 0.818880630000000, 0.946830860000000, 0.749660290000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.181119370000000, 0.053169140000000, 0.249660290000000 ] mass: 207.200000 reduced_to: 56supercell: lattice: - [ 7.908454010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.626372580000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.895664860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.324642110000000, 0.349548510000000, 0.350286515000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.324642110000000, 0.349548510000000, 0.850286515000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.675357890000000, 0.650451490000000, 0.100286515000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.675357890000000, 0.650451490000000, 0.600286515000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.175357890000000, 0.849548510000000, 0.100286515000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.175357890000000, 0.849548510000000, 0.600286515000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.824642110000000, 0.150451490000000, 0.350286515000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.824642110000000, 0.150451490000000, 0.850286515000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.488032190000000, 0.942832870000000, 0.099139605000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.488032190000000, 0.942832870000000, 0.599139605000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.511967810000000, 0.057167130000000, 0.349139605000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.511967810000000, 0.057167130000000, 0.849139605000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.011967810000000, 0.442832870000000, 0.349139605000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.011967810000000, 0.442832870000000, 0.849139605000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.988032190000000, 0.557167130000000, 0.099139605000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.988032190000000, 0.557167130000000, 0.599139605000000 ] mass: 6.941000 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.247618990000000, 0.351016820000000, 0.041439215000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.247618990000000, 0.351016820000000, 0.541439215000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.752381010000000, 0.648983180000000, 0.291439215000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.752381010000000, 0.648983180000000, 0.791439215000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.252381010000000, 0.851016820000000, 0.291439215000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.252381010000000, 0.851016820000000, 0.791439215000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.747618990000000, 0.148983180000000, 0.041439215000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.747618990000000, 0.148983180000000, 0.541439215000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.397811500000000, 0.471257700000000, 0.054659025000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.397811500000000, 0.471257700000000, 0.554659025000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.602188500000000, 0.528742300000000, 0.304659025000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.602188500000000, 0.528742300000000, 0.804659025000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.102188500000000, 0.971257700000000, 0.304659025000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.102188500000000, 0.971257700000000, 0.804659025000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.897811500000000, 0.028742300000000, 0.054659025000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.897811500000000, 0.028742300000000, 0.554659025000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.235141290000000, 0.258591100000000, 0.289902485000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.235141290000000, 0.258591100000000, 0.789902485000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.764858710000000, 0.741408900000000, 0.039902485000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.764858710000000, 0.741408900000000, 0.539902485000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.264858710000000, 0.758591100000000, 0.039902485000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.264858710000000, 0.758591100000000, 0.539902485000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.735141290000000, 0.241408900000000, 0.289902485000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.735141290000000, 0.241408900000000, 0.789902485000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.056381730000000, 0.147852180000000, 0.278605900000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.056381730000000, 0.147852180000000, 0.778605900000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.943618270000000, 0.852147820000000, 0.028605900000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.943618270000000, 0.852147820000000, 0.528605900000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.443618270000000, 0.647852180000000, 0.028605900000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.443618270000000, 0.647852180000000, 0.528605900000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.556381730000000, 0.352147820000000, 0.278605900000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.556381730000000, 0.352147820000000, 0.778605900000000 ] mass: 15.999400 reduced_to: 47 - 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