# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/edec1aa3-e8ba-45f7-a549-7e13edcff6ca/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(Br3O5)2 / C2/c (15) / materials id 622491](https://mdr.nims.go.jp/datasets/bbebae16-034c-4ce7-82a7-67b667bf385f) ## 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: - [ 8.210518309999999, -3.569323765000000, 0.011114805000000 ] # a - [ 8.210518309999999, 3.569323765000000, 0.011114805000000 ] # b - [ -3.607284540000000, 0.000000000000000, 23.650881490000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.833663970000000, 0.632645290000000, 0.937765800000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.158049180000000, 0.008660640000000, 0.132734560000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.614763010000000, 0.737851390000000, 0.650256620000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.768079620000000, 0.231920380000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.008660640000000, 0.158049180000000, 0.632734560000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.679982250000000, 0.111392170000000, 0.708749410000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.803804880000000, 0.291244900000000, 0.011221890000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.841950820000000, 0.991339360000000, 0.867265440000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.783794740000000, 0.947254240000000, 0.082664290000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.320017750000000, 0.888607830000000, 0.291250590000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.385236990000000, 0.262148610000000, 0.349743380000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.737851390000000, 0.614763010000000, 0.150256620000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.632645290000000, 0.833663970000000, 0.437765800000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.888607830000000, 0.320017750000000, 0.791250590000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.111392170000000, 0.679982250000000, 0.208749410000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.196195120000000, 0.708755100000000, 0.988778110000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.216205260000000, 0.052745760000000, 0.917335710000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.231920380000000, 0.768079620000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.166336030000000, 0.367354710000000, 0.062234200000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.991339360000000, 0.841950820000000, 0.367265440000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.291244900000000, 0.803804880000000, 0.511221890000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.708755100000000, 0.196195120000000, 0.488778110000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.052745760000000, 0.216205260000000, 0.417335710000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.262148610000000, 0.385236990000000, 0.849743380000000 ] mass: 207.200000 - symbol: Pb # 25 coordinates: [ 0.947254240000000, 0.783794740000000, 0.582664290000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.367354710000000, 0.166336030000000, 0.562234200000000 ] mass: 207.200000 - symbol: Br # 27 coordinates: [ 0.443901240000000, 0.496102280000000, 0.132412990000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.013592370000000, 0.357655850000000, 0.251516260000000 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.503897720000000, 0.556098760000000, 0.367587010000000 ] mass: 79.904000 - symbol: Br # 30 coordinates: [ 0.357655850000000, 0.013592370000000, 0.751516260000000 ] mass: 79.904000 - symbol: Br # 31 coordinates: [ 0.496102280000000, 0.443901240000000, 0.632412990000000 ] mass: 79.904000 - symbol: Br # 32 coordinates: [ 0.500997670000000, 0.176581690000000, 0.959928210000000 ] mass: 79.904000 - symbol: Br # 33 coordinates: [ 0.176581690000000, 0.500997670000000, 0.459928210000000 ] mass: 79.904000 - symbol: Br # 34 coordinates: [ 0.823418310000000, 0.499002330000000, 0.540071790000000 ] mass: 79.904000 - symbol: Br # 35 coordinates: [ 0.499002330000000, 0.823418310000000, 0.040071790000000 ] mass: 79.904000 - symbol: Br # 36 coordinates: [ 0.556098760000000, 0.503897720000000, 0.867587010000000 ] mass: 79.904000 - symbol: Br # 37 coordinates: [ 0.642344150000000, 0.986407630000000, 0.248483740000000 ] mass: 79.904000 - symbol: Br # 38 coordinates: [ 0.986407630000000, 0.642344150000000, 0.748483740000000 ] mass: 79.904000 - symbol: O # 39 coordinates: [ 0.673236720000000, 0.983279380000000, 0.518468660000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.326763280000000, 0.016720620000000, 0.481531340000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.656695990000000, 0.952847130000000, 0.635263290000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.014772960000000, 0.033182220000000, 0.317417630000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.343304010000000, 0.047152870000000, 0.364736710000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.033182220000000, 0.014772960000000, 0.817417630000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.981631650000000, 0.999684930000000, 0.558286520000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.985227040000000, 0.966817780000000, 0.682582370000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.329746450000000, 0.952993690000000, 0.598275210000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.952847130000000, 0.656695990000000, 0.135263290000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.047152870000000, 0.343304010000000, 0.864736710000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.047006310000000, 0.670253550000000, 0.901724790000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.983279380000000, 0.673236720000000, 0.018468660000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.966817780000000, 0.985227040000000, 0.182582370000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.016720620000000, 0.326763280000000, 0.981531340000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.670253550000000, 0.047006310000000, 0.401724790000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.999684930000000, 0.981631650000000, 0.058286520000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.952993690000000, 0.329746450000000, 0.098275210000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.000315070000000, 0.018368350000000, 0.941713480000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.018368350000000, 0.000315070000000, 0.441713480000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.060884924152354, -0.140082557066661, 0.009286302741262 ] # a* - [ 0.060884924152354, 0.140082557066661, 0.009286302741262 ] # b* - [ -0.000057226117317, 0.000000000000000, 0.042272993906567 ] # c*unit_cell: lattice: - [ 16.421036619999999, 0.000000000000000, 0.022229610000000 ] # a - [ 0.000000000000000, 7.138647530000000, 0.000000000000000 ] # b - [ -3.607284540000000, 0.000000000000000, 23.650881490000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.233154630000000, 0.399490660000000, 0.937765800000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.083354910000000, 0.925305730000000, 0.132734560000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.176307200000000, 0.561544190000000, 0.650256620000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.231920380000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.083354910000000, 0.074694270000000, 0.632734560000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.395687210000000, 0.715704960000000, 0.708749410000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.047524890000000, 0.243720010000000, 0.011221890000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.416645090000000, 0.574694270000000, 0.867265440000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.365524490000000, 0.581729750000000, 0.082664290000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.104312790000000, 0.784295040000000, 0.291250590000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.323692800000000, 0.938455810000000, 0.349743380000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.176307200000000, 0.438455810000000, 0.150256620000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.233154630000000, 0.600509340000000, 0.437765800000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.104312790000000, 0.215704960000000, 0.791250590000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.395687210000000, 0.284295040000000, 0.208749410000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.452475110000000, 0.256279990000000, 0.988778110000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.134475510000000, 0.918270250000000, 0.917335710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.268079620000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.266845370000000, 0.100509340000000, 0.062234200000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.416645090000000, 0.425305730000000, 0.367265440000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.047524890000000, 0.756279990000000, 0.511221890000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.452475110000000, 0.743720010000000, 0.488778110000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.134475510000000, 0.081729750000000, 0.417335710000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.323692800000000, 0.061544190000000, 0.849743380000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.365524490000000, 0.418270250000000, 0.582664290000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.266845370000000, 0.899490660000000, 0.562234200000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.733154630000000, 0.899490660000000, 0.937765800000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 28 coordinates: [ 0.583354910000000, 0.425305730000000, 0.132734560000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 29 coordinates: [ 0.676307200000000, 0.061544190000000, 0.650256620000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 30 coordinates: [ 0.500000000000000, 0.731920380000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 31 coordinates: [ 0.583354910000000, 0.574694270000000, 0.632734560000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 32 coordinates: [ 0.895687210000000, 0.215704960000000, 0.708749410000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 33 coordinates: [ 0.547524890000000, 0.743720010000000, 0.011221890000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 34 coordinates: [ 0.916645090000000, 0.074694270000000, 0.867265440000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 35 coordinates: [ 0.865524490000000, 0.081729750000000, 0.082664290000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 36 coordinates: [ 0.604312790000000, 0.284295040000000, 0.291250590000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 37 coordinates: [ 0.823692800000000, 0.438455810000000, 0.349743380000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 38 coordinates: [ 0.676307200000000, 0.938455810000000, 0.150256620000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 39 coordinates: [ 0.733154630000000, 0.100509340000000, 0.437765800000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 40 coordinates: [ 0.604312790000000, 0.715704960000000, 0.791250590000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 41 coordinates: [ 0.895687210000000, 0.784295040000000, 0.208749410000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 42 coordinates: [ 0.952475110000000, 0.756279990000000, 0.988778110000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 43 coordinates: [ 0.634475510000000, 0.418270250000000, 0.917335710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 44 coordinates: [ 0.000000000000000, 0.768079620000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 45 coordinates: [ 0.766845370000000, 0.600509340000000, 0.062234200000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 46 coordinates: [ 0.916645090000000, 0.925305730000000, 0.367265440000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 47 coordinates: [ 0.547524890000000, 0.256279990000000, 0.511221890000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 48 coordinates: [ 0.952475110000000, 0.243720010000000, 0.488778110000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 49 coordinates: [ 0.634475510000000, 0.581729750000000, 0.417335710000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 50 coordinates: [ 0.823692800000000, 0.561544190000000, 0.849743380000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 51 coordinates: [ 0.865524490000000, 0.918270250000000, 0.582664290000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 52 coordinates: [ 0.766845370000000, 0.399490660000000, 0.562234200000000 ] mass: 207.200000 reduced_to: 26 - symbol: Br # 53 coordinates: [ 0.470001760000000, 0.026100520000000, 0.132412990000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.185624110000000, 0.172031740000000, 0.251516260000000 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 55 coordinates: [ 0.029998240000000, 0.526100520000000, 0.367587010000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.185624110000000, 0.827968260000000, 0.751516260000000 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 57 coordinates: [ 0.470001760000000, 0.973899480000000, 0.632412990000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.338789680000000, 0.837792010000000, 0.959928210000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 59 coordinates: [ 0.338789680000000, 0.162207990000000, 0.459928210000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.161210320000000, 0.337792010000000, 0.540071790000000 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 61 coordinates: [ 0.161210320000000, 0.662207990000000, 0.040071790000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.029998240000000, 0.473899480000000, 0.867587010000000 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 63 coordinates: [ 0.314375890000000, 0.672031740000000, 0.248483740000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.314375890000000, 0.327968260000000, 0.748483740000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.970001760000000, 0.526100520000000, 0.132412990000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 66 coordinates: [ 0.685624110000000, 0.672031740000000, 0.251516260000000 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 67 coordinates: [ 0.529998240000000, 0.026100520000000, 0.367587010000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 68 coordinates: [ 0.685624110000000, 0.327968260000000, 0.751516260000000 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 69 coordinates: [ 0.970001760000000, 0.473899480000000, 0.632412990000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 70 coordinates: [ 0.838789680000000, 0.337792010000000, 0.959928210000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 71 coordinates: [ 0.838789680000000, 0.662207990000000, 0.459928210000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 72 coordinates: [ 0.661210320000000, 0.837792010000000, 0.540071790000000 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 73 coordinates: [ 0.661210320000000, 0.162207990000000, 0.040071790000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 74 coordinates: [ 0.529998240000000, 0.973899480000000, 0.867587010000000 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 75 coordinates: [ 0.814375890000000, 0.172031740000000, 0.248483740000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 76 coordinates: [ 0.814375890000000, 0.827968260000000, 0.748483740000000 ] mass: 79.904000 reduced_to: 64 - symbol: O # 77 coordinates: [ 0.328258050000000, 0.655021330000000, 0.518468660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.171741950000000, 0.844978670000000, 0.481531340000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.304771560000000, 0.648075570000000, 0.635263290000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.023977590000000, 0.009204630000000, 0.317417630000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.195228440000000, 0.851924430000000, 0.364736710000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.023977590000000, 0.990795370000000, 0.817417630000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.490658290000000, 0.509026640000000, 0.558286520000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.476022410000000, 0.490795370000000, 0.682582370000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.141370070000000, 0.811623620000000, 0.598275210000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.304771560000000, 0.351924430000000, 0.135263290000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.195228440000000, 0.148075570000000, 0.864736710000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.358629930000000, 0.311623620000000, 0.901724790000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.328258050000000, 0.344978670000000, 0.018468660000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.476022410000000, 0.509204630000000, 0.182582370000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 91 coordinates: [ 0.171741950000000, 0.155021330000000, 0.981531340000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.358629930000000, 0.688376380000000, 0.401724790000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 93 coordinates: [ 0.490658290000000, 0.490973360000000, 0.058286520000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.141370070000000, 0.188376380000000, 0.098275210000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.009341710000000, 0.009026640000000, 0.941713480000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.009341710000000, 0.990973360000000, 0.441713480000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 97 coordinates: [ 0.828258050000000, 0.155021330000000, 0.518468660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 98 coordinates: [ 0.671741950000000, 0.344978670000000, 0.481531340000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 99 coordinates: [ 0.804771560000000, 0.148075570000000, 0.635263290000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 100 coordinates: [ 0.523977590000000, 0.509204630000000, 0.317417630000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 101 coordinates: [ 0.695228440000000, 0.351924430000000, 0.364736710000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 102 coordinates: [ 0.523977590000000, 0.490795370000000, 0.817417630000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 103 coordinates: [ 0.990658290000000, 0.009026640000000, 0.558286520000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 104 coordinates: [ 0.976022410000000, 0.990795370000000, 0.682582370000000 ] mass: 15.999400 reduced_to: 84 - 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