# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e268bc5-db98-41e6-b95a-d32bedb03ba1/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 Na4Cd2Si3O10 / C2/c (15) / materials id 556413](https://mdr.nims.go.jp/datasets/4c96d230-b407-4308-b215-1f59c15157dd) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.964884760000000, -2.932731415000000, 0.008697320000000 ] # a - [ 4.964884760000000, 2.932731415000000, 0.008697320000000 ] # b - [ -2.995539960000000, 0.000000000000000, 17.427196370000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.570315310000000, 0.778140970000000, 0.242856020000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.778140970000000, 0.570315310000000, 0.742856020000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.429684690000000, 0.221859030000000, 0.757143980000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.173655250000000, 0.316502530000000, 0.939614740000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.221859030000000, 0.429684690000000, 0.257143980000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.683497470000000, 0.826344750000000, 0.560385260000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.826344750000000, 0.683497470000000, 0.060385260000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.316502530000000, 0.173655250000000, 0.439614740000000 ] mass: 22.989769 - symbol: Cd # 9 coordinates: [ 0.196780260000000, 0.999209740000000, 0.084703710000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.999209740000000, 0.196780260000000, 0.584703710000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.000790260000000, 0.803219740000000, 0.415296290000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.803219740000000, 0.000790260000000, 0.915296290000000 ] mass: 112.411000 - symbol: Si # 13 coordinates: [ 0.882601470000000, 0.117398530000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.459741720000000, 0.671249380000000, 0.898771090000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.328750620000000, 0.540258280000000, 0.601228910000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.540258280000000, 0.328750620000000, 0.101228910000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.117398530000000, 0.882601470000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.671249380000000, 0.459741720000000, 0.398771090000000 ] mass: 28.085500 - symbol: O # 19 coordinates: [ 0.385550120000000, 0.797264780000000, 0.812706300000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.862249810000000, 0.918314290000000, 0.787848280000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.458936960000000, 0.386010840000000, 0.884922770000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.386010840000000, 0.458936960000000, 0.384922770000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.894621180000000, 0.227598160000000, 0.452672600000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.352920490000000, 0.248722190000000, 0.572063650000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.918314290000000, 0.862249810000000, 0.287848280000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.202735220000000, 0.614449880000000, 0.687293700000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.797264780000000, 0.385550120000000, 0.312706300000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.227598160000000, 0.894621180000000, 0.952672600000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.751277810000000, 0.647079510000000, 0.927936350000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.614449880000000, 0.202735220000000, 0.187293700000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.137750190000000, 0.081685710000000, 0.212151720000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.647079510000000, 0.751277810000000, 0.427936350000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.772401840000000, 0.105378820000000, 0.047327400000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.248722190000000, 0.352920490000000, 0.072063650000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.105378820000000, 0.772401840000000, 0.547327400000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.081685710000000, 0.137750190000000, 0.712151720000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.541063040000000, 0.613989160000000, 0.115077230000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.613989160000000, 0.541063040000000, 0.615077230000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.100676957258051, -0.170489529809193, 0.017305241882559 ] # a* - [ 0.100676957258051, 0.170489529809193, 0.017305241882559 ] # b* - [ -0.000100488879027, 0.000000000000000, 0.057364303489933 ] # c*unit_cell: lattice: - [ 9.929769520000001, 0.000000000000000, 0.017394640000000 ] # a - [ 0.000000000000000, 5.865462830000000, 0.000000000000000 ] # b - [ -2.995539960000000, 0.000000000000000, 17.427196370000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.674228140000000, 0.103912830000000, 0.242856020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.674228140000000, 0.896087170000000, 0.742856020000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.325771860000000, 0.896087170000000, 0.757143980000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.245078890000000, 0.071423640000000, 0.939614740000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.325771860000000, 0.103912830000000, 0.257143980000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.754921110000000, 0.071423640000000, 0.560385260000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.754921110000000, 0.928576360000000, 0.060385260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.245078890000000, 0.928576360000000, 0.439614740000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.174228140000000, 0.603912830000000, 0.242856020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.174228140000000, 0.396087170000000, 0.742856020000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.825771860000000, 0.396087170000000, 0.757143980000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.745078890000000, 0.571423640000000, 0.939614740000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.825771860000000, 0.603912830000000, 0.257143980000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.254921110000000, 0.571423640000000, 0.560385260000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.254921110000000, 0.428576360000000, 0.060385260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.745078890000000, 0.428576360000000, 0.439614740000000 ] mass: 22.989769 reduced_to: 8 - symbol: Cd # 17 coordinates: [ 0.597995000000000, 0.401214740000000, 0.084703710000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.597995000000000, 0.598785260000000, 0.584703710000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.402005000000000, 0.401214740000000, 0.415296290000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.402005000000000, 0.598785260000000, 0.915296290000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.097995000000000, 0.901214740000000, 0.084703710000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.097995000000000, 0.098785260000000, 0.584703710000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.902005000000000, 0.901214740000000, 0.415296290000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 24 coordinates: [ 0.902005000000000, 0.098785260000000, 0.915296290000000 ] mass: 112.411000 reduced_to: 20 - symbol: Si # 25 coordinates: [ 0.500000000000000, 0.617398530000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.565495550000000, 0.105753830000000, 0.898771090000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.434504450000000, 0.105753830000000, 0.601228910000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.434504450000000, 0.894246170000000, 0.101228910000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.500000000000000, 0.382601470000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.565495550000000, 0.894246170000000, 0.398771090000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.117398530000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.065495550000000, 0.605753830000000, 0.898771090000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 33 coordinates: [ 0.934504450000000, 0.605753830000000, 0.601228910000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 34 coordinates: [ 0.934504450000000, 0.394246170000000, 0.101228910000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.882601470000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 36 coordinates: [ 0.065495550000000, 0.394246170000000, 0.398771090000000 ] mass: 28.085500 reduced_to: 30 - symbol: O # 37 coordinates: [ 0.591407450000000, 0.205857330000000, 0.812706300000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.890282050000000, 0.028032240000000, 0.787848280000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.422473900000000, 0.963536940000000, 0.884922770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.422473900000000, 0.036463060000000, 0.384922770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.561109670000000, 0.666488490000000, 0.452672600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.300821340000000, 0.947900850000000, 0.572063650000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.890282050000000, 0.971967760000000, 0.287848280000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.408592550000000, 0.205857330000000, 0.687293700000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.591407450000000, 0.794142670000000, 0.312706300000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.561109670000000, 0.333511510000000, 0.952672600000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.699178660000000, 0.947900850000000, 0.927936350000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.408592550000000, 0.794142670000000, 0.187293700000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.109717950000000, 0.971967760000000, 0.212151720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.699178660000000, 0.052099150000000, 0.427936350000000 ] mass: 15.999400 reduced_to: 50 - 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symbol: O # 60 coordinates: [ 0.922473900000000, 0.536463060000000, 0.384922770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 61 coordinates: [ 0.061109670000000, 0.166488490000000, 0.452672600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 62 coordinates: [ 0.800821340000000, 0.447900850000000, 0.572063650000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 63 coordinates: [ 0.390282050000000, 0.471967760000000, 0.287848280000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 64 coordinates: [ 0.908592550000000, 0.705857330000000, 0.687293700000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 65 coordinates: [ 0.091407450000000, 0.294142670000000, 0.312706300000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 66 coordinates: [ 0.061109670000000, 0.833511510000000, 0.952672600000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 67 coordinates: [ 0.199178660000000, 0.447900850000000, 0.927936350000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 68 coordinates: [ 0.908592550000000, 0.294142670000000, 0.187293700000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 69 coordinates: [ 0.609717950000000, 0.471967760000000, 0.212151720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 70 coordinates: [ 0.199178660000000, 0.552099150000000, 0.427936350000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 71 coordinates: [ 0.938890330000000, 0.166488490000000, 0.047327400000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 72 coordinates: [ 0.800821340000000, 0.552099150000000, 0.072063650000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 73 coordinates: [ 0.938890330000000, 0.833511510000000, 0.547327400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 74 coordinates: [ 0.609717950000000, 0.528032240000000, 0.712151720000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 75 coordinates: [ 0.077526100000000, 0.536463060000000, 0.115077230000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 76 coordinates: [ 0.077526100000000, 0.463536940000000, 0.615077230000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 9.929769520000001, 0.000000000000000, 0.017394640000000 ] # a - [ 0.000000000000000, 5.865462830000000, 0.000000000000000 ] # b - [ -2.995539960000000, 0.000000000000000, 17.427196370000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.674228140000000, 0.103912830000000, 0.242856020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.674228140000000, 0.896087170000000, 0.742856020000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.325771860000000, 0.896087170000000, 0.757143980000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.245078890000000, 0.071423640000000, 0.939614740000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.325771860000000, 0.103912830000000, 0.257143980000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.754921110000000, 0.071423640000000, 0.560385260000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.754921110000000, 0.928576360000000, 0.060385260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.245078890000000, 0.928576360000000, 0.439614740000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.174228140000000, 0.603912830000000, 0.242856020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.174228140000000, 0.396087170000000, 0.742856020000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.825771860000000, 0.396087170000000, 0.757143980000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.745078890000000, 0.571423640000000, 0.939614740000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.825771860000000, 0.603912830000000, 0.257143980000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.254921110000000, 0.571423640000000, 0.560385260000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.254921110000000, 0.428576360000000, 0.060385260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.745078890000000, 0.428576360000000, 0.439614740000000 ] mass: 22.989769 reduced_to: 8 - symbol: Cd # 17 coordinates: [ 0.597995000000000, 0.401214740000000, 0.084703710000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.597995000000000, 0.598785260000000, 0.584703710000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.402005000000000, 0.401214740000000, 0.415296290000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.402005000000000, 0.598785260000000, 0.915296290000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.097995000000000, 0.901214740000000, 0.084703710000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.097995000000000, 0.098785260000000, 0.584703710000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.902005000000000, 0.901214740000000, 0.415296290000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 24 coordinates: [ 0.902005000000000, 0.098785260000000, 0.915296290000000 ] mass: 112.411000 reduced_to: 20 - symbol: Si # 25 coordinates: [ 0.500000000000000, 0.617398530000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.565495550000000, 0.105753830000000, 0.898771090000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.434504450000000, 0.105753830000000, 0.601228910000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.434504450000000, 0.894246170000000, 0.101228910000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.500000000000000, 0.382601470000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.565495550000000, 0.894246170000000, 0.398771090000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.117398530000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.065495550000000, 0.605753830000000, 0.898771090000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 33 coordinates: [ 0.934504450000000, 0.605753830000000, 0.601228910000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 34 coordinates: [ 0.934504450000000, 0.394246170000000, 0.101228910000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.882601470000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 36 coordinates: [ 0.065495550000000, 0.394246170000000, 0.398771090000000 ] mass: 28.085500 reduced_to: 30 - symbol: O # 37 coordinates: [ 0.591407450000000, 0.205857330000000, 0.812706300000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.890282050000000, 0.028032240000000, 0.787848280000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.422473900000000, 0.963536940000000, 0.884922770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.422473900000000, 0.036463060000000, 0.384922770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.561109670000000, 0.666488490000000, 0.452672600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.300821340000000, 0.947900850000000, 0.572063650000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.890282050000000, 0.971967760000000, 0.287848280000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.408592550000000, 0.205857330000000, 0.687293700000000 ] mass: 15.999400 reduced_to: 44 - 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