# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7b50175-6643-4795-bddc-a95d6768913e/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 CdSiO3 / P2_1/c (14) / materials id 560560](https://mdr.nims.go.jp/datasets/554ad418-78b8-47da-bf51-d0502de2aba6) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.993731630000000, 0.000000000000000, 0.003565390000000 ] # a - [ 0.000000000000000, 7.293361040000000, 0.000000000000000 ] # b - [ -1.321890390000000, 0.000000000000000, 15.035399620000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.511040200000000, 0.376029180000000, 0.748640720000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.750134910000000, 0.628059090000000, 0.599906920000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.246934360000000, 0.620752990000000, 0.898100130000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.488959800000000, 0.876029180000000, 0.751359280000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.753065640000000, 0.379247010000000, 0.101899870000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.249865090000000, 0.128059090000000, 0.900093080000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.753065640000000, 0.120752990000000, 0.601899870000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.246934360000000, 0.879247010000000, 0.398100130000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.488959800000000, 0.623970820000000, 0.251359280000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.750134910000000, 0.871940910000000, 0.099906920000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.249865090000000, 0.371940910000000, 0.400093080000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.511040200000000, 0.123970820000000, 0.248640720000000 ] mass: 112.411000 - symbol: Si # 13 coordinates: [ 0.739664470000000, 0.589218030000000, 0.910482100000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.738513300000000, 0.161360170000000, 0.910168490000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.045814550000000, 0.123766520000000, 0.199119980000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.260335530000000, 0.410781970000000, 0.089517900000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.261486700000000, 0.661360170000000, 0.589831510000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.045814550000000, 0.376233480000000, 0.699119980000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.260335530000000, 0.089218030000000, 0.589517900000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.738513300000000, 0.338639830000000, 0.410168490000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.739664470000000, 0.910781970000000, 0.410482100000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.954185450000000, 0.623766520000000, 0.300880020000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.954185450000000, 0.876233480000000, 0.800880020000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.261486700000000, 0.838639830000000, 0.089831510000000 ] mass: 28.085500 - symbol: O # 25 coordinates: [ 0.200323600000000, 0.624424290000000, 0.099646450000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.799676400000000, 0.124424290000000, 0.400353550000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.916246220000000, 0.444811800000000, 0.365565210000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.083753780000000, 0.555188200000000, 0.634434790000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.083753780000000, 0.944811800000000, 0.134434790000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.799676400000000, 0.375575710000000, 0.900353550000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.725942200000000, 0.380116070000000, 0.514053810000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.458511200000000, 0.876337800000000, 0.154306370000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.541488800000000, 0.123662200000000, 0.845693630000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.274057800000000, 0.880116070000000, 0.985946190000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.458742770000000, 0.129608890000000, 0.651888520000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.815503530000000, 0.125076220000000, 0.204537710000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.916133280000000, 0.802730070000000, 0.366180640000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.195980070000000, 0.124309520000000, 0.287491890000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.916133280000000, 0.697269930000000, 0.866180640000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.804019930000000, 0.875690480000000, 0.712508110000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.184496470000000, 0.874923780000000, 0.795462290000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.458511200000000, 0.623662200000000, 0.654306370000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.083866720000000, 0.302730070000000, 0.133819360000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.200323600000000, 0.875575710000000, 0.599646450000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.541488800000000, 0.376337800000000, 0.345693630000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.184496470000000, 0.625076220000000, 0.295462290000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.804019930000000, 0.624309520000000, 0.212508110000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.274057800000000, 0.619883930000000, 0.485946190000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.458742770000000, 0.370391110000000, 0.151888520000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.195980070000000, 0.375690480000000, 0.787491890000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.815503530000000, 0.374923780000000, 0.704537710000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.083866720000000, 0.197269930000000, 0.633819360000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.541257230000000, 0.870391110000000, 0.348111480000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.268203560000000, 0.128716930000000, 0.484553480000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.916246220000000, 0.055188200000000, 0.865565210000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.725942200000000, 0.119883930000000, 0.014053810000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.268203560000000, 0.371283070000000, 0.984553480000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.731796440000000, 0.871283070000000, 0.515446520000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.541257230000000, 0.629608890000000, 0.848111480000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.731796440000000, 0.628716930000000, 0.015446520000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.142978775025959, 0.000000000000000, 0.012570485218722 ] # a* - [ 0.000000000000000, 0.137110996496068, 0.000000000000000 ] # b* - [ -0.000033904991392, 0.000000000000000, 0.066506724569367 ] # c*unit_cell: lattice: - [ 6.993731630000000, 0.000000000000000, 0.003565390000000 ] # a - [ 0.000000000000000, 7.293361040000000, 0.000000000000000 ] # b - [ -1.321890390000000, 0.000000000000000, 15.035399620000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.511040200000000, 0.376029180000000, 0.748640720000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.750134910000000, 0.628059090000000, 0.599906920000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.246934360000000, 0.620752990000000, 0.898100130000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.488959800000000, 0.876029180000000, 0.751359280000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.753065640000000, 0.379247010000000, 0.101899870000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.249865090000000, 0.128059090000000, 0.900093080000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.753065640000000, 0.120752990000000, 0.601899870000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.246934360000000, 0.879247010000000, 0.398100130000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.488959800000000, 0.623970820000000, 0.251359280000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.750134910000000, 0.871940910000000, 0.099906920000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.249865090000000, 0.371940910000000, 0.400093080000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.511040200000000, 0.123970820000000, 0.248640720000000 ] mass: 112.411000 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.739664470000000, 0.589218030000000, 0.910482100000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.738513300000000, 0.161360170000000, 0.910168490000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.045814550000000, 0.123766520000000, 0.199119980000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.260335530000000, 0.410781970000000, 0.089517900000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.261486700000000, 0.661360170000000, 0.589831510000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.045814550000000, 0.376233480000000, 0.699119980000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.260335530000000, 0.089218030000000, 0.589517900000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.738513300000000, 0.338639830000000, 0.410168490000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.739664470000000, 0.910781970000000, 0.410482100000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.954185450000000, 0.623766520000000, 0.300880020000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.954185450000000, 0.876233480000000, 0.800880020000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.261486700000000, 0.838639830000000, 0.089831510000000 ] mass: 28.085500 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.200323600000000, 0.624424290000000, 0.099646450000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.799676400000000, 0.124424290000000, 0.400353550000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.916246220000000, 0.444811800000000, 0.365565210000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.083753780000000, 0.555188200000000, 0.634434790000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.083753780000000, 0.944811800000000, 0.134434790000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.799676400000000, 0.375575710000000, 0.900353550000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.725942200000000, 0.380116070000000, 0.514053810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.458511200000000, 0.876337800000000, 0.154306370000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.541488800000000, 0.123662200000000, 0.845693630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.274057800000000, 0.880116070000000, 0.985946190000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.458742770000000, 0.129608890000000, 0.651888520000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.815503530000000, 0.125076220000000, 0.204537710000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.916133280000000, 0.802730070000000, 0.366180640000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.195980070000000, 0.124309520000000, 0.287491890000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.916133280000000, 0.697269930000000, 0.866180640000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.804019930000000, 0.875690480000000, 0.712508110000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.184496470000000, 0.874923780000000, 0.795462290000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.458511200000000, 0.623662200000000, 0.654306370000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.083866720000000, 0.302730070000000, 0.133819360000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.200323600000000, 0.875575710000000, 0.599646450000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.541488800000000, 0.376337800000000, 0.345693630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.184496470000000, 0.625076220000000, 0.295462290000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.804019930000000, 0.624309520000000, 0.212508110000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.274057800000000, 0.619883930000000, 0.485946190000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.458742770000000, 0.370391110000000, 0.151888520000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.195980070000000, 0.375690480000000, 0.787491890000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.815503530000000, 0.374923780000000, 0.704537710000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.083866720000000, 0.197269930000000, 0.633819360000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.541257230000000, 0.870391110000000, 0.348111480000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.268203560000000, 0.128716930000000, 0.484553480000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.916246220000000, 0.055188200000000, 0.865565210000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.725942200000000, 0.119883930000000, 0.014053810000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.268203560000000, 0.371283070000000, 0.984553480000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.731796440000000, 0.871283070000000, 0.515446520000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.541257230000000, 0.629608890000000, 0.848111480000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.731796440000000, 0.628716930000000, 0.015446520000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 13.987463260000000, 0.000000000000000, 0.007130780000000 ] # a - [ 0.000000000000000, 7.293361040000000, 0.000000000000000 ] # b - [ -1.321890390000000, 0.000000000000000, 15.035399620000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.255520100000000, 0.376029180000000, 0.748640720000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.755520100000000, 0.376029180000000, 0.748640720000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.375067455000000, 0.628059090000000, 0.599906920000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.875067455000000, 0.628059090000000, 0.599906920000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 5 coordinates: [ 0.123467180000000, 0.620752990000000, 0.898100130000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.623467180000000, 0.620752990000000, 0.898100130000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.244479900000000, 0.876029180000000, 0.751359280000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.744479900000000, 0.876029180000000, 0.751359280000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 9 coordinates: [ 0.376532820000000, 0.379247010000000, 0.101899870000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.876532820000000, 0.379247010000000, 0.101899870000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.124932545000000, 0.128059090000000, 0.900093080000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.624932545000000, 0.128059090000000, 0.900093080000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 13 coordinates: [ 0.376532820000000, 0.120752990000000, 0.601899870000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.876532820000000, 0.120752990000000, 0.601899870000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.123467180000000, 0.879247010000000, 0.398100130000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.623467180000000, 0.879247010000000, 0.398100130000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 17 coordinates: [ 0.244479900000000, 0.623970820000000, 0.251359280000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.744479900000000, 0.623970820000000, 0.251359280000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.375067455000000, 0.871940910000000, 0.099906920000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.875067455000000, 0.871940910000000, 0.099906920000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 21 coordinates: [ 0.124932545000000, 0.371940910000000, 0.400093080000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.624932545000000, 0.371940910000000, 0.400093080000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.255520100000000, 0.123970820000000, 0.248640720000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.755520100000000, 0.123970820000000, 0.248640720000000 ] mass: 112.411000 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.369832235000000, 0.589218030000000, 0.910482100000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.869832235000000, 0.589218030000000, 0.910482100000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.369256650000000, 0.161360170000000, 0.910168490000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.869256650000000, 0.161360170000000, 0.910168490000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.022907275000000, 0.123766520000000, 0.199119980000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.522907275000000, 0.123766520000000, 0.199119980000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.130167765000000, 0.410781970000000, 0.089517900000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.630167765000000, 0.410781970000000, 0.089517900000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.130743350000000, 0.661360170000000, 0.589831510000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.630743350000000, 0.661360170000000, 0.589831510000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.022907275000000, 0.376233480000000, 0.699119980000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.522907275000000, 0.376233480000000, 0.699119980000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.130167765000000, 0.089218030000000, 0.589517900000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.630167765000000, 0.089218030000000, 0.589517900000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.369256650000000, 0.338639830000000, 0.410168490000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.869256650000000, 0.338639830000000, 0.410168490000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.369832235000000, 0.910781970000000, 0.410482100000000 ] mass: 28.085500 reduced_to: 41 - 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