# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/230ffd3c-bad1-4dad-aaf2-eca44e992596/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 Tb2Ti2O7 / P2_1 (4) / materials id 779763](https://mdr.nims.go.jp/datasets/e422946e-f22e-46ef-b336-18361faec65f) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.471308930000000, 0.000000000000000, 0.002046820000000 ] # a - [ 0.000000000000000, 5.304317140000000, 0.000000000000000 ] # b - [ -1.903347800000000, 0.000000000000000, 12.883511090000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.646440330000000, 0.772077340000000, 0.115104050000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.715198650000000, 0.236758160000000, 0.368237940000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.142097750000000, 0.851154830000000, 0.063783900000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.353559670000000, 0.272077340000000, 0.884895950000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.233600310000000, 0.260129030000000, 0.422687440000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.284801350000000, 0.736758160000000, 0.631762060000000 ] mass: 158.925350 - symbol: Tb # 7 coordinates: [ 0.766399690000000, 0.760129030000000, 0.577312560000000 ] mass: 158.925350 - symbol: Tb # 8 coordinates: [ 0.857902250000000, 0.351154830000000, 0.936216100000000 ] mass: 158.925350 - symbol: Ti # 9 coordinates: [ 0.588631260000000, 0.784912840000000, 0.827524000000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.530243890000000, 0.256502190000000, 0.625414790000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.030436540000000, 0.257436550000000, 0.621513060000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.469756110000000, 0.756502190000000, 0.374585210000000 ] mass: 47.867000 - symbol: Ti # 13 coordinates: [ 0.411368740000000, 0.284912840000000, 0.172476000000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.070875910000000, 0.774710530000000, 0.820514770000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.969563460000000, 0.757436550000000, 0.378486940000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.929124090000000, 0.274710530000000, 0.179485230000000 ] mass: 47.867000 - symbol: O # 17 coordinates: [ 0.943211360000000, 0.029362590000000, 0.476330090000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.871120730000000, 0.945671320000000, 0.267289530000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.486452210000000, 0.446121650000000, 0.735603460000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.575665710000000, 0.922221700000000, 0.677862200000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.587832150000000, 0.579006250000000, 0.946960540000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.673328110000000, 0.367649810000000, 0.194923820000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.633278260000000, 0.086679370000000, 0.883668070000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.727293260000000, 0.646787180000000, 0.408795990000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.456038370000000, 0.526779750000000, 0.525379610000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.513547790000000, 0.946121650000000, 0.264396540000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.543961630000000, 0.026779750000000, 0.474620390000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.412167850000000, 0.079006250000000, 0.053039460000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.138048550000000, 0.557493890000000, 0.931509650000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.326671890000000, 0.867649810000000, 0.805076180000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.272706740000000, 0.146787180000000, 0.591204010000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.172913640000000, 0.165951360000000, 0.187305220000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.221461940000000, 0.835014190000000, 0.384754310000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.074608120000000, 0.054309280000000, 0.907472790000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.366721740000000, 0.586679370000000, 0.116331930000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.011509010000000, 0.924318910000000, 0.678922910000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.424334290000000, 0.422221700000000, 0.322137800000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.056788640000000, 0.529362590000000, 0.523669910000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.128879270000000, 0.445671320000000, 0.732710470000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.778538060000000, 0.335014190000000, 0.615245690000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.861951450000000, 0.057493890000000, 0.068490350000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.827086360000000, 0.665951360000000, 0.812694780000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.925391880000000, 0.554309280000000, 0.092527210000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.988490990000000, 0.424318910000000, 0.321077090000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.133839938606332, 0.000000000000000, 0.019772867110444 ] # a* - [ 0.000000000000000, 0.188525680800451, 0.000000000000000 ] # b* - [ -0.000021263323424, 0.000000000000000, 0.077615451371505 ] # c*unit_cell: lattice: - [ 7.471308930000000, 0.000000000000000, 0.002046820000000 ] # a - [ 0.000000000000000, 5.304317140000000, 0.000000000000000 ] # b - [ -1.903347800000000, 0.000000000000000, 12.883511090000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.646440330000000, 0.772077340000000, 0.115104050000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.715198650000000, 0.236758160000000, 0.368237940000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.142097750000000, 0.851154830000000, 0.063783900000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.353559670000000, 0.272077340000000, 0.884895950000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.233600310000000, 0.260129030000000, 0.422687440000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.284801350000000, 0.736758160000000, 0.631762060000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.766399690000000, 0.760129030000000, 0.577312560000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.857902250000000, 0.351154830000000, 0.936216100000000 ] mass: 158.925350 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.588631260000000, 0.784912840000000, 0.827524000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.530243890000000, 0.256502190000000, 0.625414790000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.030436540000000, 0.257436550000000, 0.621513060000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.469756110000000, 0.756502190000000, 0.374585210000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.411368740000000, 0.284912840000000, 0.172476000000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.070875910000000, 0.774710530000000, 0.820514770000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.969563460000000, 0.757436550000000, 0.378486940000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.929124090000000, 0.274710530000000, 0.179485230000000 ] mass: 47.867000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.943211360000000, 0.029362590000000, 0.476330090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.871120730000000, 0.945671320000000, 0.267289530000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.486452210000000, 0.446121650000000, 0.735603460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.575665710000000, 0.922221700000000, 0.677862200000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.587832150000000, 0.579006250000000, 0.946960540000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.673328110000000, 0.367649810000000, 0.194923820000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.633278260000000, 0.086679370000000, 0.883668070000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.727293260000000, 0.646787180000000, 0.408795990000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.456038370000000, 0.526779750000000, 0.525379610000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.513547790000000, 0.946121650000000, 0.264396540000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.543961630000000, 0.026779750000000, 0.474620390000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.412167850000000, 0.079006250000000, 0.053039460000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.138048550000000, 0.557493890000000, 0.931509650000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.326671890000000, 0.867649810000000, 0.805076180000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.272706740000000, 0.146787180000000, 0.591204010000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.172913640000000, 0.165951360000000, 0.187305220000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.221461940000000, 0.835014190000000, 0.384754310000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.074608120000000, 0.054309280000000, 0.907472790000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.366721740000000, 0.586679370000000, 0.116331930000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.011509010000000, 0.924318910000000, 0.678922910000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.424334290000000, 0.422221700000000, 0.322137800000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.056788640000000, 0.529362590000000, 0.523669910000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.128879270000000, 0.445671320000000, 0.732710470000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.778538060000000, 0.335014190000000, 0.615245690000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.861951450000000, 0.057493890000000, 0.068490350000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.827086360000000, 0.665951360000000, 0.812694780000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.925391880000000, 0.554309280000000, 0.092527210000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.988490990000000, 0.424318910000000, 0.321077090000000 ] mass: 15.999400 reduced_to: 44supercell: lattice: - [ 7.471308930000000, 0.000000000000000, 0.002046820000000 ] # a - [ 0.000000000000000, 10.608634280000000, 0.000000000000000 ] # b - [ -1.903347800000000, 0.000000000000000, 12.883511090000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.646440330000000, 0.386038670000000, 0.115104050000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.646440330000000, 0.886038670000000, 0.115104050000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.715198650000000, 0.118379080000000, 0.368237940000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.715198650000000, 0.618379080000000, 0.368237940000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.142097750000000, 0.425577415000000, 0.063783900000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.142097750000000, 0.925577415000000, 0.063783900000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.353559670000000, 0.136038670000000, 0.884895950000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.353559670000000, 0.636038670000000, 0.884895950000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.233600310000000, 0.130064515000000, 0.422687440000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.233600310000000, 0.630064515000000, 0.422687440000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.284801350000000, 0.368379080000000, 0.631762060000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.284801350000000, 0.868379080000000, 0.631762060000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 13 coordinates: [ 0.766399690000000, 0.380064515000000, 0.577312560000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.766399690000000, 0.880064515000000, 0.577312560000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.857902250000000, 0.175577415000000, 0.936216100000000 ] mass: 158.925350 reduced_to: 15 - symbol: Tb # 16 coordinates: [ 0.857902250000000, 0.675577415000000, 0.936216100000000 ] mass: 158.925350 reduced_to: 15 - symbol: Ti # 17 coordinates: [ 0.588631260000000, 0.392456420000000, 0.827524000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.588631260000000, 0.892456420000000, 0.827524000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.530243890000000, 0.128251095000000, 0.625414790000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.530243890000000, 0.628251095000000, 0.625414790000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 21 coordinates: [ 0.030436540000000, 0.128718275000000, 0.621513060000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.030436540000000, 0.628718275000000, 0.621513060000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.469756110000000, 0.378251095000000, 0.374585210000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.469756110000000, 0.878251095000000, 0.374585210000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 25 coordinates: [ 0.411368740000000, 0.142456420000000, 0.172476000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.411368740000000, 0.642456420000000, 0.172476000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.070875910000000, 0.387355265000000, 0.820514770000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 28 coordinates: [ 0.070875910000000, 0.887355265000000, 0.820514770000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 29 coordinates: [ 0.969563460000000, 0.378718275000000, 0.378486940000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.969563460000000, 0.878718275000000, 0.378486940000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.929124090000000, 0.137355265000000, 0.179485230000000 ] mass: 47.867000 reduced_to: 31 - symbol: Ti # 32 coordinates: [ 0.929124090000000, 0.637355265000000, 0.179485230000000 ] mass: 47.867000 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.943211360000000, 0.014681295000000, 0.476330090000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.943211360000000, 0.514681295000000, 0.476330090000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.871120730000000, 0.472835660000000, 0.267289530000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.871120730000000, 0.972835660000000, 0.267289530000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.486452210000000, 0.223060825000000, 0.735603460000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.486452210000000, 0.723060825000000, 0.735603460000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.575665710000000, 0.461110850000000, 0.677862200000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.575665710000000, 0.961110850000000, 0.677862200000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.587832150000000, 0.289503125000000, 0.946960540000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.587832150000000, 0.789503125000000, 0.946960540000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.673328110000000, 0.183824905000000, 0.194923820000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.673328110000000, 0.683824905000000, 0.194923820000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.633278260000000, 0.043339685000000, 0.883668070000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.633278260000000, 0.543339685000000, 0.883668070000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.727293260000000, 0.323393590000000, 0.408795990000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.727293260000000, 0.823393590000000, 0.408795990000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.456038370000000, 0.263389875000000, 0.525379610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.456038370000000, 0.763389875000000, 0.525379610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.513547790000000, 0.473060825000000, 0.264396540000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.513547790000000, 0.973060825000000, 0.264396540000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.543961630000000, 0.013389875000000, 0.474620390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.543961630000000, 0.513389875000000, 0.474620390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.412167850000000, 0.039503125000000, 0.053039460000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.412167850000000, 0.539503125000000, 0.053039460000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.138048550000000, 0.278746945000000, 0.931509650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.138048550000000, 0.778746945000000, 0.931509650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.326671890000000, 0.433824905000000, 0.805076180000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.326671890000000, 0.933824905000000, 0.805076180000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.272706740000000, 0.073393590000000, 0.591204010000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.272706740000000, 0.573393590000000, 0.591204010000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.172913640000000, 0.082975680000000, 0.187305220000000 ] mass: 15.999400 reduced_to: 63 - 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