# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f8160704-1551-48c1-b2e6-9f4b63811f9a/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 Al12PbO19 / P6_3mc (186) / materials id 757333](https://mdr.nims.go.jp/datasets/992f81a5-5b1f-4bfb-88ce-513e52363515) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.591113960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.795556980000000, 4.842046720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.018105540000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.168912130000000, 0.337824260000000, 0.891863040000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.167395860000000, 0.334791730000000, 0.608715940000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.028636110000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.191059040000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.309970760000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.665208270000000, 0.832604140000000, 0.608715940000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000225720000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.258500090000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500225720000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758500090000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.471354700000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.662175740000000, 0.831087870000000, 0.891863040000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.167395860000000, 0.832604140000000, 0.608715940000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.168912130000000, 0.831087870000000, 0.891863040000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.832604140000000, 0.167395860000000, 0.108715940000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.831087870000000, 0.168912130000000, 0.391863040000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.809970760000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.691059040000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.337824260000000, 0.168912130000000, 0.391863040000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.334791730000000, 0.167395860000000, 0.108715940000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.528636110000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971354700000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.832604140000000, 0.665208270000000, 0.108715940000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.831087870000000, 0.662175740000000, 0.391863040000000 ] mass: 26.981539 - symbol: Pb # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.747035750000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.247035750000000 ] mass: 207.200000 - symbol: O # 27 coordinates: [ 0.154979430000000, 0.309958860000000, 0.051552150000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.154038800000000, 0.308077600000000, 0.447781860000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.498931450000000, 0.501068550000000, 0.852949370000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.498578300000000, 0.501421700000000, 0.647930020000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.182091840000000, 0.364183690000000, 0.250853560000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.691922400000000, 0.845961200000000, 0.447781860000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.554169040000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147968270000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349581970000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.635816310000000, 0.817908160000000, 0.250853560000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647968270000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.849581970000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945912420000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.690041140000000, 0.845020570000000, 0.051552150000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.002843400000000, 0.501421700000000, 0.647930020000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.002137100000000, 0.501068550000000, 0.852949370000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.182091840000000, 0.817908160000000, 0.250853560000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.845020570000000, 0.154979430000000, 0.551552150000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.845961200000000, 0.154038800000000, 0.947781860000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.498578300000000, 0.997156600000000, 0.647930020000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.498931450000000, 0.997862900000000, 0.852949370000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.501068550000000, 0.002137100000000, 0.352949370000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.501421700000000, 0.002843400000000, 0.147930020000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.154979430000000, 0.845020570000000, 0.051552150000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.154038800000000, 0.845961200000000, 0.447781860000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.817908160000000, 0.182091840000000, 0.750853560000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.997862900000000, 0.498931450000000, 0.352949370000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445912420000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.364183690000000, 0.182091840000000, 0.750853560000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054169040000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.308077600000000, 0.154038800000000, 0.947781860000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.997156600000000, 0.498578300000000, 0.147930020000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.309958860000000, 0.154979430000000, 0.551552150000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.817908160000000, 0.635816310000000, 0.750853560000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.501421700000000, 0.498578300000000, 0.147930020000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.501068550000000, 0.498931450000000, 0.352949370000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.845961200000000, 0.691922400000000, 0.947781860000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.845020570000000, 0.690041140000000, 0.551552150000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.178855234780441, 0.103262118049121, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.206524236098242, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.045417168074852 ] # c*unit_cell: lattice: - [ 5.591113960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.795556980000000, 4.842046720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.018105540000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.168912130000000, 0.337824260000000, 0.891863040000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.167395860000000, 0.334791730000000, 0.608715940000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.028636110000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.191059040000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.309970760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.665208270000000, 0.832604140000000, 0.608715940000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000225720000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.258500090000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500225720000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758500090000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.471354700000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.662175740000000, 0.831087870000000, 0.891863040000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.167395860000000, 0.832604140000000, 0.608715940000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.168912130000000, 0.831087870000000, 0.891863040000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.832604140000000, 0.167395860000000, 0.108715940000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.831087870000000, 0.168912130000000, 0.391863040000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.809970760000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.691059040000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.337824260000000, 0.168912130000000, 0.391863040000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.334791730000000, 0.167395860000000, 0.108715940000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.528636110000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971354700000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.832604140000000, 0.665208270000000, 0.108715940000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.831087870000000, 0.662175740000000, 0.391863040000000 ] mass: 26.981539 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.747035750000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.247035750000000 ] mass: 207.200000 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.154979430000000, 0.309958860000000, 0.051552150000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.154038800000000, 0.308077600000000, 0.447781860000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.498931450000000, 0.501068550000000, 0.852949370000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.498578300000000, 0.501421700000000, 0.647930020000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.182091840000000, 0.364183690000000, 0.250853560000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.691922400000000, 0.845961200000000, 0.447781860000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.554169040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147968270000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349581970000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.635816310000000, 0.817908160000000, 0.250853560000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647968270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.849581970000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945912420000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.690041140000000, 0.845020570000000, 0.051552150000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.002843400000000, 0.501421700000000, 0.647930020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.002137100000000, 0.501068550000000, 0.852949370000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.182091840000000, 0.817908160000000, 0.250853560000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.845020570000000, 0.154979430000000, 0.551552150000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.845961200000000, 0.154038800000000, 0.947781860000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.498578300000000, 0.997156600000000, 0.647930020000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.498931450000000, 0.997862900000000, 0.852949370000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.501068550000000, 0.002137100000000, 0.352949370000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.501421700000000, 0.002843400000000, 0.147930020000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.154979430000000, 0.845020570000000, 0.051552150000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.154038800000000, 0.845961200000000, 0.447781860000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.817908160000000, 0.182091840000000, 0.750853560000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.997862900000000, 0.498931450000000, 0.352949370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445912420000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.364183690000000, 0.182091840000000, 0.750853560000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054169040000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.308077600000000, 0.154038800000000, 0.947781860000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.997156600000000, 0.498578300000000, 0.147930020000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.309958860000000, 0.154979430000000, 0.551552150000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.817908160000000, 0.635816310000000, 0.750853560000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.501421700000000, 0.498578300000000, 0.147930020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.501068550000000, 0.498931450000000, 0.352949370000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.845961200000000, 0.691922400000000, 0.947781860000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.845020570000000, 0.690041140000000, 0.551552150000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 5.591113960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.795556980000000, 4.842046720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.018105540000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.168912130000000, 0.337824260000000, 0.891863040000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.167395860000000, 0.334791730000000, 0.608715940000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.028636110000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.191059040000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.309970760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.665208270000000, 0.832604140000000, 0.608715940000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000225720000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.258500090000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500225720000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758500090000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.471354700000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.662175740000000, 0.831087870000000, 0.891863040000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.167395860000000, 0.832604140000000, 0.608715940000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.168912130000000, 0.831087870000000, 0.891863040000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.832604140000000, 0.167395860000000, 0.108715940000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.831087870000000, 0.168912130000000, 0.391863040000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.809970760000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.691059040000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.337824260000000, 0.168912130000000, 0.391863040000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.334791730000000, 0.167395860000000, 0.108715940000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.528636110000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971354700000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.832604140000000, 0.665208270000000, 0.108715940000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.831087870000000, 0.662175740000000, 0.391863040000000 ] mass: 26.981539 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.747035750000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.247035750000000 ] mass: 207.200000 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.154979430000000, 0.309958860000000, 0.051552150000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.154038800000000, 0.308077600000000, 0.447781860000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.498931450000000, 0.501068550000000, 0.852949370000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.498578300000000, 0.501421700000000, 0.647930020000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.182091840000000, 0.364183690000000, 0.250853560000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.691922400000000, 0.845961200000000, 0.447781860000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.554169040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147968270000000 ] mass: 15.999400 reduced_to: 34 - 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