# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1204c2f-1dc8-4d00-a39e-55a658498a73/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 Pb13(Cl3O5)2 / C2/c (15) / materials id 561236](https://mdr.nims.go.jp/datasets/05c816c3-2ef0-43ae-a8aa-6acee42ef914) ## 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: - [ 8.112524640000000, -3.493592965000000, -0.020223650000000 ] # a - [ 8.112524640000000, 3.493592965000000, -0.020223650000000 ] # b - [ -3.302412390000000, 0.000000000000000, 23.371530809999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.888872420000000, 0.319193160000000, 0.290367250000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.269406980000000, 0.379947760000000, 0.347843390000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.839212740000000, 0.993298040000000, 0.366681110000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.006701960000000, 0.160787260000000, 0.133318890000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.226321470000000, 0.044149270000000, 0.417387250000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.319193160000000, 0.888872420000000, 0.790367250000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.202445840000000, 0.703584960000000, 0.489185220000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.635140780000000, 0.830333420000000, 0.937229430000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.160787260000000, 0.006701960000000, 0.633318890000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.244076600000000, 0.755923400000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.703584960000000, 0.202445840000000, 0.989185220000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.044149270000000, 0.226321470000000, 0.917387250000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.364859220000000, 0.169666580000000, 0.062770570000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.830333420000000, 0.635140780000000, 0.437229430000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.993298040000000, 0.839212740000000, 0.866681110000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.169666580000000, 0.364859220000000, 0.562770570000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.111127580000000, 0.680806840000000, 0.709632750000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.680806840000000, 0.111127580000000, 0.209632750000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.296415040000000, 0.797554160000000, 0.010814780000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.379947760000000, 0.269406980000000, 0.847843390000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.797554160000000, 0.296415040000000, 0.510814780000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.955850730000000, 0.773678530000000, 0.082612750000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.773678530000000, 0.955850730000000, 0.582612750000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.620052240000000, 0.730593020000000, 0.152156610000000 ] mass: 207.200000 - symbol: Pb # 25 coordinates: [ 0.730593020000000, 0.620052240000000, 0.652156610000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.755923400000000, 0.244076600000000, 0.750000000000000 ] mass: 207.200000 - symbol: Cl # 27 coordinates: [ 0.819665740000000, 0.505892840000000, 0.043848110000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.654422880000000, 0.989059060000000, 0.752611960000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.489555640000000, 0.572750260000000, 0.864626810000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.427249740000000, 0.510444360000000, 0.635373190000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.989059060000000, 0.654422880000000, 0.252611960000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.510444360000000, 0.427249740000000, 0.135373190000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.180334260000000, 0.494107160000000, 0.956151890000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.010940940000000, 0.345577120000000, 0.747388040000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.572750260000000, 0.489555640000000, 0.364626810000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.345577120000000, 0.010940940000000, 0.247388040000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.505892840000000, 0.819665740000000, 0.543848110000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.494107160000000, 0.180334260000000, 0.456151890000000 ] mass: 35.453000 - symbol: O # 39 coordinates: [ 0.042033950000000, 0.007766510000000, 0.317785210000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.324317380000000, 0.019661320000000, 0.981566130000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.982439400000000, 0.998795240000000, 0.058344930000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.666126050000000, 0.051964330000000, 0.901544500000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.007766510000000, 0.042033950000000, 0.817785210000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.017560600000000, 0.001204760000000, 0.941655070000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.992233490000000, 0.957966050000000, 0.182214790000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.980338680000000, 0.675682620000000, 0.518433870000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.051964330000000, 0.666126050000000, 0.401544500000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.998795240000000, 0.982439400000000, 0.558344930000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.052861750000000, 0.338737750000000, 0.363868670000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.338737750000000, 0.052861750000000, 0.863868670000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.019661320000000, 0.324317380000000, 0.481566130000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.661262250000000, 0.947138250000000, 0.136131330000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.001204760000000, 0.017560600000000, 0.441655070000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.948035670000000, 0.333873950000000, 0.598455500000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.957966050000000, 0.992233490000000, 0.682214790000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.333873950000000, 0.948035670000000, 0.098455500000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.947138250000000, 0.661262250000000, 0.636131330000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.675682620000000, 0.980338680000000, 0.018433870000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.061654812515270, -0.143119134086074, 0.008711864807180 ] # a* - [ 0.061654812515270, 0.143119134086074, 0.008711864807180 ] # b* - [ 0.000106701213477, 0.000000000000000, 0.042802175841276 ] # c*unit_cell: lattice: - [ 16.225049280000000, 0.000000000000000, -0.040447300000000 ] # a - [ 0.000000000000000, 6.987185930000000, 0.000000000000000 ] # b - [ -3.302412390000000, 0.000000000000000, 23.371530809999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.604032790000000, 0.715160370000000, 0.290367250000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.824677370000000, 0.555270390000000, 0.347843390000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.916255390000000, 0.077042650000000, 0.366681110000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.583744610000000, 0.577042650000000, 0.133318890000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.635235370000000, 0.408913900000000, 0.417387250000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.604032790000000, 0.284839630000000, 0.790367250000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.953015400000000, 0.750569560000000, 0.489185220000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.732737100000000, 0.097596320000000, 0.937229430000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.583744610000000, 0.422957350000000, 0.633318890000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.500000000000000, 0.255923400000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.953015400000000, 0.249430440000000, 0.989185220000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.635235370000000, 0.591086100000000, 0.917387250000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.767262900000000, 0.402403680000000, 0.062770570000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.732737100000000, 0.902403680000000, 0.437229430000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.916255390000000, 0.922957350000000, 0.866681110000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.767262900000000, 0.597596320000000, 0.562770570000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.895967210000000, 0.784839630000000, 0.709632750000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.895967210000000, 0.215160370000000, 0.209632750000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.546984600000000, 0.250569560000000, 0.010814780000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.824677370000000, 0.444729610000000, 0.847843390000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.546984600000000, 0.749430440000000, 0.510814780000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.864764630000000, 0.908913900000000, 0.082612750000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.864764630000000, 0.091086100000000, 0.582612750000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.675322630000000, 0.055270390000000, 0.152156610000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.675322630000000, 0.944729610000000, 0.652156610000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.744076600000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.104032790000000, 0.215160370000000, 0.290367250000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 28 coordinates: [ 0.324677370000000, 0.055270390000000, 0.347843390000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 29 coordinates: [ 0.416255390000000, 0.577042650000000, 0.366681110000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 30 coordinates: [ 0.083744610000000, 0.077042650000000, 0.133318890000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 31 coordinates: [ 0.135235370000000, 0.908913900000000, 0.417387250000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 32 coordinates: [ 0.104032790000000, 0.784839630000000, 0.790367250000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 33 coordinates: [ 0.453015400000000, 0.250569560000000, 0.489185220000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 34 coordinates: [ 0.232737100000000, 0.597596320000000, 0.937229430000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 35 coordinates: [ 0.083744610000000, 0.922957350000000, 0.633318890000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 36 coordinates: [ 0.000000000000000, 0.755923400000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 37 coordinates: [ 0.453015400000000, 0.749430440000000, 0.989185220000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 38 coordinates: [ 0.135235370000000, 0.091086100000000, 0.917387250000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 39 coordinates: [ 0.267262900000000, 0.902403680000000, 0.062770570000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 40 coordinates: [ 0.232737100000000, 0.402403680000000, 0.437229430000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 41 coordinates: [ 0.416255390000000, 0.422957350000000, 0.866681110000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 42 coordinates: [ 0.267262900000000, 0.097596320000000, 0.562770570000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 43 coordinates: [ 0.395967210000000, 0.284839630000000, 0.709632750000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 44 coordinates: [ 0.395967210000000, 0.715160370000000, 0.209632750000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 45 coordinates: [ 0.046984600000000, 0.750569560000000, 0.010814780000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 46 coordinates: [ 0.324677370000000, 0.944729610000000, 0.847843390000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 47 coordinates: [ 0.046984600000000, 0.249430440000000, 0.510814780000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 48 coordinates: [ 0.364764630000000, 0.408913900000000, 0.082612750000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 49 coordinates: [ 0.364764630000000, 0.591086100000000, 0.582612750000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 50 coordinates: [ 0.175322630000000, 0.555270390000000, 0.152156610000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 51 coordinates: [ 0.175322630000000, 0.444729610000000, 0.652156610000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 52 coordinates: [ 0.000000000000000, 0.244076600000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Cl # 53 coordinates: [ 0.662779290000000, 0.843113550000000, 0.043848110000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.821740970000000, 0.167318090000000, 0.752611960000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.531152950000000, 0.041597310000000, 0.864626810000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.968847050000000, 0.541597310000000, 0.635373190000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.821740970000000, 0.832681910000000, 0.252611960000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.968847050000000, 0.458402690000000, 0.135373190000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.837220710000000, 0.656886450000000, 0.956151890000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.678259030000000, 0.667318090000000, 0.747388040000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.531152950000000, 0.958402690000000, 0.364626810000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.678259030000000, 0.332681910000000, 0.247388040000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.662779290000000, 0.156886450000000, 0.543848110000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.837220710000000, 0.343113550000000, 0.456151890000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.162779290000000, 0.343113550000000, 0.043848110000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 66 coordinates: [ 0.321740970000000, 0.667318090000000, 0.752611960000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 67 coordinates: [ 0.031152950000000, 0.541597310000000, 0.864626810000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 68 coordinates: [ 0.468847050000000, 0.041597310000000, 0.635373190000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 69 coordinates: [ 0.321740970000000, 0.332681910000000, 0.252611960000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 70 coordinates: [ 0.468847050000000, 0.958402690000000, 0.135373190000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 71 coordinates: [ 0.337220710000000, 0.156886450000000, 0.956151890000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 72 coordinates: [ 0.178259030000000, 0.167318090000000, 0.747388040000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 73 coordinates: [ 0.031152950000000, 0.458402690000000, 0.364626810000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 74 coordinates: [ 0.178259030000000, 0.832681910000000, 0.247388040000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 75 coordinates: [ 0.162779290000000, 0.656886450000000, 0.543848110000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 76 coordinates: [ 0.337220710000000, 0.843113550000000, 0.456151890000000 ] mass: 35.453000 reduced_to: 64 - symbol: O # 77 coordinates: [ 0.524900230000000, 0.482866280000000, 0.317785210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.671989350000000, 0.347671970000000, 0.981566130000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.990617320000000, 0.008177920000000, 0.058344930000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.859045190000000, 0.192919140000000, 0.901544500000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.524900230000000, 0.517133720000000, 0.817785210000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.509382680000000, 0.491822080000000, 0.941655070000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.975099770000000, 0.982866280000000, 0.182214790000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.828010650000000, 0.847671970000000, 0.518433870000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.859045190000000, 0.807080860000000, 0.401544500000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.990617320000000, 0.991822080000000, 0.558344930000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.695799750000000, 0.642938000000000, 0.363868670000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.695799750000000, 0.357062000000000, 0.863868670000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.671989350000000, 0.652328030000000, 0.481566130000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.804200250000000, 0.142938000000000, 0.136131330000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 91 coordinates: [ 0.509382680000000, 0.508177920000000, 0.441655070000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.640954810000000, 0.692919140000000, 0.598455500000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 93 coordinates: [ 0.975099770000000, 0.017133720000000, 0.682214790000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.640954810000000, 0.307080860000000, 0.098455500000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.804200250000000, 0.857062000000000, 0.636131330000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.828010650000000, 0.152328030000000, 0.018433870000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 97 coordinates: [ 0.024900230000000, 0.982866280000000, 0.317785210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 98 coordinates: [ 0.171989350000000, 0.847671970000000, 0.981566130000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 99 coordinates: [ 0.490617320000000, 0.508177920000000, 0.058344930000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 100 coordinates: [ 0.359045190000000, 0.692919140000000, 0.901544500000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 101 coordinates: [ 0.024900230000000, 0.017133720000000, 0.817785210000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 102 coordinates: [ 0.009382680000000, 0.991822080000000, 0.941655070000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 103 coordinates: [ 0.475099770000000, 0.482866280000000, 0.182214790000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 104 coordinates: [ 0.328010650000000, 0.347671970000000, 0.518433870000000 ] mass: 15.999400 reduced_to: 84 - 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