# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54692dc6-288a-4939-ab1c-8c88a50a071b/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 Na2In2Sb3 / P2_1/c (14) / materials id 541692](https://mdr.nims.go.jp/datasets/bda046db-bd49-4f56-aaa2-ee0ab958b544) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.790533950000000, 0.000000100000000, -0.001728790000000 ] # a - [ 0.000000010000000, 7.446268570000000, 0.000000540000000 ] # b - [ 0.000830940000000, 0.000001230000000, 15.332442430000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.141280620000000, 0.037477200000000, 0.486609390000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.858719380000000, 0.537477190000000, 0.013390600000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.858719380000000, 0.962522800000000, 0.513390610000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.141280620000000, 0.462522810000000, 0.986609400000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.662331670000000, 0.431738710000000, 0.532422540000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.337668310000000, 0.931738840000000, 0.967577460000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.337668330000000, 0.568261290000000, 0.467577460000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.662331690000000, 0.068261160000000, 0.032422540000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.920003190000000, 0.441868370000000, 0.619597350000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.079996800000000, 0.941868400000000, 0.880402670000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.079996810000000, 0.558131630000000, 0.380402650000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.920003200000000, 0.058131600000000, 0.119597330000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.437851960000000, 0.086951770000000, 0.406412750000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.562148030000000, 0.586951890000000, 0.093587240000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.562148040000000, 0.913048230000000, 0.593587250000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.437851970000000, 0.413048110000000, 0.906412760000000 ] mass: 22.989769 - symbol: In # 17 coordinates: [ 0.680426510000000, 0.722764870000000, 0.357792230000000 ] mass: 114.818000 - symbol: In # 18 coordinates: [ 0.319573490000000, 0.222764930000000, 0.142207750000000 ] mass: 114.818000 - symbol: In # 19 coordinates: [ 0.319573490000000, 0.277235130000000, 0.642207770000000 ] mass: 114.818000 - symbol: In # 20 coordinates: [ 0.680426510000000, 0.777235070000000, 0.857792250000000 ] mass: 114.818000 - symbol: In # 21 coordinates: [ 0.093195770000000, 0.230724700000000, 0.224769180000000 ] mass: 114.818000 - symbol: In # 22 coordinates: [ 0.906804220000000, 0.730724660000000, 0.275230810000000 ] mass: 114.818000 - symbol: In # 23 coordinates: [ 0.906804230000000, 0.769275300000000, 0.775230820000000 ] mass: 114.818000 - symbol: In # 24 coordinates: [ 0.093195780000000, 0.269275340000000, 0.724769190000000 ] mass: 114.818000 - symbol: In # 25 coordinates: [ 0.816142170000000, 0.253182360000000, 0.341263900000000 ] mass: 114.818000 - symbol: In # 26 coordinates: [ 0.183857840000000, 0.753182390000000, 0.158736100000000 ] mass: 114.818000 - symbol: In # 27 coordinates: [ 0.183857830000000, 0.746817640000000, 0.658736100000000 ] mass: 114.818000 - symbol: In # 28 coordinates: [ 0.816142160000000, 0.246817610000000, 0.841263900000000 ] mass: 114.818000 - symbol: In # 29 coordinates: [ 0.587088330000000, 0.238826310000000, 0.254422400000000 ] mass: 114.818000 - symbol: In # 30 coordinates: [ 0.412911670000000, 0.738826300000000, 0.245577590000000 ] mass: 114.818000 - symbol: In # 31 coordinates: [ 0.412911670000000, 0.761173690000000, 0.745577600000000 ] mass: 114.818000 - symbol: In # 32 coordinates: [ 0.587088330000000, 0.261173700000000, 0.754422410000000 ] mass: 114.818000 - symbol: Sb # 33 coordinates: [ 0.979740800000000, 0.050222720000000, 0.344246780000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.020259200000000, 0.550222790000000, 0.155753200000000 ] mass: 121.760000 - symbol: Sb # 35 coordinates: [ 0.020259200000000, 0.949777280000000, 0.655753220000000 ] mass: 121.760000 - symbol: Sb # 36 coordinates: [ 0.979740800000000, 0.449777210000000, 0.844246800000000 ] mass: 121.760000 - symbol: Sb # 37 coordinates: [ 0.845260420000000, 0.573815020000000, 0.435865180000000 ] mass: 121.760000 - symbol: Sb # 38 coordinates: [ 0.154739570000000, 0.073815080000000, 0.064134820000000 ] mass: 121.760000 - symbol: Sb # 39 coordinates: [ 0.154739580000000, 0.426184980000000, 0.564134820000000 ] mass: 121.760000 - symbol: Sb # 40 coordinates: [ 0.845260430000000, 0.926184920000000, 0.935865180000000 ] mass: 121.760000 - symbol: Sb # 41 coordinates: [ 0.656510660000000, 0.079773010000000, 0.414108820000000 ] mass: 121.760000 - symbol: Sb # 42 coordinates: [ 0.343489340000000, 0.579773090000000, 0.085891160000000 ] mass: 121.760000 - symbol: Sb # 43 coordinates: [ 0.343489340000000, 0.920226990000000, 0.585891180000000 ] mass: 121.760000 - symbol: Sb # 44 coordinates: [ 0.656510660000000, 0.420226910000000, 0.914108840000000 ] mass: 121.760000 - symbol: Sb # 45 coordinates: [ 0.753199130000000, 0.146565730000000, 0.670101370000000 ] mass: 121.760000 - symbol: Sb # 46 coordinates: [ 0.246800870000000, 0.646565710000000, 0.829898640000000 ] mass: 121.760000 - symbol: Sb # 47 coordinates: [ 0.246800870000000, 0.853434270000000, 0.329898630000000 ] mass: 121.760000 - symbol: Sb # 48 coordinates: [ 0.753199130000000, 0.353434290000000, 0.170101360000000 ] mass: 121.760000 - symbol: Sb # 49 coordinates: [ 0.516068780000000, 0.518371840000000, 0.359239170000000 ] mass: 121.760000 - symbol: Sb # 50 coordinates: [ 0.483931220000000, 0.018371900000000, 0.140760820000000 ] mass: 121.760000 - symbol: Sb # 51 coordinates: [ 0.483931220000000, 0.481628160000000, 0.640760830000000 ] mass: 121.760000 - symbol: Sb # 52 coordinates: [ 0.516068780000000, 0.981628100000000, 0.859239180000000 ] mass: 121.760000 - symbol: Sb # 53 coordinates: [ 0.740069630000000, 0.760819430000000, 0.681554930000000 ] mass: 121.760000 - symbol: Sb # 54 coordinates: [ 0.259930380000000, 0.260819410000000, 0.818445080000000 ] mass: 121.760000 - symbol: Sb # 55 coordinates: [ 0.259930370000000, 0.239180570000000, 0.318445070000000 ] mass: 121.760000 - symbol: Sb # 56 coordinates: [ 0.740069620000000, 0.739180590000000, 0.181554920000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.067610810877145, -0.000000000090533, -0.000003664160322 ] # a* - [ -0.000000000909242, 0.134295451553933, -0.000000010773407 ] # b* - [ 0.000007623370788, -0.000000004729820, 0.065221180397769 ] # c*unit_cell: lattice: - [ 14.790533950000000, 0.000000100000000, -0.001728790000000 ] # a - [ 0.000000010000000, 7.446268570000000, 0.000000540000000 ] # b - [ 0.000830940000000, 0.000001230000000, 15.332442430000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.141280620000000, 0.037477200000000, 0.486609390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.858719380000000, 0.537477190000000, 0.013390600000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.858719380000000, 0.962522800000000, 0.513390610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.141280620000000, 0.462522810000000, 0.986609400000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.662331670000000, 0.431738710000000, 0.532422540000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.337668310000000, 0.931738840000000, 0.967577460000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.337668330000000, 0.568261290000000, 0.467577460000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.662331690000000, 0.068261160000000, 0.032422540000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.920003190000000, 0.441868370000000, 0.619597350000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.079996800000000, 0.941868400000000, 0.880402670000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.079996810000000, 0.558131630000000, 0.380402650000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.920003200000000, 0.058131600000000, 0.119597330000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.437851960000000, 0.086951770000000, 0.406412750000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.562148030000000, 0.586951890000000, 0.093587240000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.562148040000000, 0.913048230000000, 0.593587250000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.437851970000000, 0.413048110000000, 0.906412760000000 ] mass: 22.989769 reduced_to: 16 - symbol: In # 17 coordinates: [ 0.680426510000000, 0.722764870000000, 0.357792230000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.319573490000000, 0.222764930000000, 0.142207750000000 ] mass: 114.818000 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.319573490000000, 0.277235130000000, 0.642207770000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.680426510000000, 0.777235070000000, 0.857792250000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.093195770000000, 0.230724700000000, 0.224769180000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.906804220000000, 0.730724660000000, 0.275230810000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.906804230000000, 0.769275300000000, 0.775230820000000 ] mass: 114.818000 reduced_to: 23 - symbol: In # 24 coordinates: [ 0.093195780000000, 0.269275340000000, 0.724769190000000 ] mass: 114.818000 reduced_to: 24 - symbol: In # 25 coordinates: [ 0.816142170000000, 0.253182360000000, 0.341263900000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.183857840000000, 0.753182390000000, 0.158736100000000 ] mass: 114.818000 reduced_to: 26 - symbol: In # 27 coordinates: [ 0.183857830000000, 0.746817640000000, 0.658736100000000 ] mass: 114.818000 reduced_to: 27 - symbol: In # 28 coordinates: [ 0.816142160000000, 0.246817610000000, 0.841263900000000 ] mass: 114.818000 reduced_to: 28 - symbol: In # 29 coordinates: [ 0.587088330000000, 0.238826310000000, 0.254422400000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.412911670000000, 0.738826300000000, 0.245577590000000 ] mass: 114.818000 reduced_to: 30 - symbol: In # 31 coordinates: [ 0.412911670000000, 0.761173690000000, 0.745577600000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 32 coordinates: [ 0.587088330000000, 0.261173700000000, 0.754422410000000 ] mass: 114.818000 reduced_to: 32 - symbol: Sb # 33 coordinates: [ 0.979740800000000, 0.050222720000000, 0.344246780000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.020259200000000, 0.550222790000000, 0.155753200000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 35 coordinates: [ 0.020259200000000, 0.949777280000000, 0.655753220000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.979740800000000, 0.449777210000000, 0.844246800000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 37 coordinates: [ 0.845260420000000, 0.573815020000000, 0.435865180000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.154739570000000, 0.073815080000000, 0.064134820000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 39 coordinates: [ 0.154739580000000, 0.426184980000000, 0.564134820000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.845260430000000, 0.926184920000000, 0.935865180000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 41 coordinates: [ 0.656510660000000, 0.079773010000000, 0.414108820000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.343489340000000, 0.579773090000000, 0.085891160000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 43 coordinates: [ 0.343489340000000, 0.920226990000000, 0.585891180000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.656510660000000, 0.420226910000000, 0.914108840000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 45 coordinates: [ 0.753199130000000, 0.146565730000000, 0.670101370000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.246800870000000, 0.646565710000000, 0.829898640000000 ] mass: 121.760000 reduced_to: 46 - symbol: Sb # 47 coordinates: [ 0.246800870000000, 0.853434270000000, 0.329898630000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.753199130000000, 0.353434290000000, 0.170101360000000 ] mass: 121.760000 reduced_to: 48 - symbol: Sb # 49 coordinates: [ 0.516068780000000, 0.518371840000000, 0.359239170000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.483931220000000, 0.018371900000000, 0.140760820000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 51 coordinates: [ 0.483931220000000, 0.481628160000000, 0.640760830000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 52 coordinates: [ 0.516068780000000, 0.981628100000000, 0.859239180000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 53 coordinates: [ 0.740069630000000, 0.760819430000000, 0.681554930000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.259930380000000, 0.260819410000000, 0.818445080000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 55 coordinates: [ 0.259930370000000, 0.239180570000000, 0.318445070000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.740069620000000, 0.739180590000000, 0.181554920000000 ] mass: 121.760000 reduced_to: 56supercell: lattice: - [ 14.790533950000000, 0.000000100000000, -0.001728790000000 ] # a - [ 0.000000020000000, 14.892537140000000, 0.000001080000000 ] # b - [ 0.000830940000000, 0.000001230000000, 15.332442430000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.141280620000000, 0.018738600000000, 0.486609390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.141280620000000, 0.518738600000000, 0.486609390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.858719380000000, 0.268738595000000, 0.013390600000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.858719380000000, 0.768738595000000, 0.013390600000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.858719380000000, 0.481261400000000, 0.513390610000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.858719380000000, 0.981261400000000, 0.513390610000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.141280620000000, 0.231261405000000, 0.986609400000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.141280620000000, 0.731261405000000, 0.986609400000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.662331670000000, 0.215869355000000, 0.532422540000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.662331670000000, 0.715869355000000, 0.532422540000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.337668310000000, 0.465869420000000, 0.967577460000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.337668310000000, 0.965869420000000, 0.967577460000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.337668330000000, 0.284130645000000, 0.467577460000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.337668330000000, 0.784130645000000, 0.467577460000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.662331690000000, 0.034130580000000, 0.032422540000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.662331690000000, 0.534130580000000, 0.032422540000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.920003190000000, 0.220934185000000, 0.619597350000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.920003190000000, 0.720934185000000, 0.619597350000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.079996800000000, 0.470934200000000, 0.880402670000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.079996800000000, 0.970934200000000, 0.880402670000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.079996810000000, 0.279065815000000, 0.380402650000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.079996810000000, 0.779065815000000, 0.380402650000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.920003200000000, 0.029065800000000, 0.119597330000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.920003200000000, 0.529065800000000, 0.119597330000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.437851960000000, 0.043475885000000, 0.406412750000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.437851960000000, 0.543475885000000, 0.406412750000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.562148030000000, 0.293475945000000, 0.093587240000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.562148030000000, 0.793475945000000, 0.093587240000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.562148040000000, 0.456524115000000, 0.593587250000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.562148040000000, 0.956524115000000, 0.593587250000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.437851970000000, 0.206524055000000, 0.906412760000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.437851970000000, 0.706524055000000, 0.906412760000000 ] mass: 22.989769 reduced_to: 31 - symbol: In # 33 coordinates: [ 0.680426510000000, 0.361382435000000, 0.357792230000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 34 coordinates: [ 0.680426510000000, 0.861382435000000, 0.357792230000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 35 coordinates: [ 0.319573490000000, 0.111382465000000, 0.142207750000000 ] mass: 114.818000 reduced_to: 35 - symbol: In # 36 coordinates: [ 0.319573490000000, 0.611382465000000, 0.142207750000000 ] mass: 114.818000 reduced_to: 35 - symbol: In # 37 coordinates: [ 0.319573490000000, 0.138617565000000, 0.642207770000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.319573490000000, 0.638617565000000, 0.642207770000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 39 coordinates: [ 0.680426510000000, 0.388617535000000, 0.857792250000000 ] mass: 114.818000 reduced_to: 39 - symbol: In # 40 coordinates: [ 0.680426510000000, 0.888617535000000, 0.857792250000000 ] mass: 114.818000 reduced_to: 39 - symbol: In # 41 coordinates: [ 0.093195770000000, 0.115362350000000, 0.224769180000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 42 coordinates: [ 0.093195770000000, 0.615362350000000, 0.224769180000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 43 coordinates: [ 0.906804220000000, 0.365362330000000, 0.275230810000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 44 coordinates: [ 0.906804220000000, 0.865362330000000, 0.275230810000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 45 coordinates: [ 0.906804230000000, 0.384637650000000, 0.775230820000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 46 coordinates: [ 0.906804230000000, 0.884637650000000, 0.775230820000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 47 coordinates: [ 0.093195780000000, 0.134637670000000, 0.724769190000000 ] mass: 114.818000 reduced_to: 47 - symbol: In # 48 coordinates: [ 0.093195780000000, 0.634637670000000, 0.724769190000000 ] mass: 114.818000 reduced_to: 47 - 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