# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f9df1cd-e231-4328-a141-ea924cbc6b69/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 NaPr(Si3O7)2 / Ibam (72) / materials id 557126](https://mdr.nims.go.jp/datasets/f182821f-ae51-4666-a64a-f1f94e119a63) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.852201470000000, 7.748234600000000, 9.883601799999999 ] # a - [ 3.852201470000000, -7.748234600000000, 9.883601799999999 ] # b - [ 3.852201470000000, 7.748234600000000, -9.883601799999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Pr # 5 coordinates: [ 0.980150300000000, 0.750000000000000, 0.230150300000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.480150300000000, 0.250000000000000, 0.230150300000000 ] mass: 140.907650 - symbol: Pr # 7 coordinates: [ 0.019849700000000, 0.250000000000000, 0.769849700000000 ] mass: 140.907650 - symbol: Pr # 8 coordinates: [ 0.519849700000000, 0.750000000000000, 0.769849700000000 ] mass: 140.907650 - symbol: Si # 9 coordinates: [ 0.732629330000000, 0.201129290000000, 0.229476440000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.767370670000000, 0.996847110000000, 0.468499960000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.165421720000000, 0.768198330000000, 0.933620050000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.028347150000000, 0.496847110000000, 0.229476440000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.866585530000000, 0.820531410000000, 0.687116940000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.931418400000000, 0.114181830000000, 0.339903710000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.471652850000000, 0.701129290000000, 0.468499960000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.633414470000000, 0.320531410000000, 0.953945880000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.568581600000000, 0.908485310000000, 0.182763430000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.232629330000000, 0.003152890000000, 0.531500040000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.431418400000000, 0.091514690000000, 0.817236570000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.334578280000000, 0.268198330000000, 0.602776610000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.725721880000000, 0.385818170000000, 0.817236570000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.665421720000000, 0.731801670000000, 0.397223390000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.528347150000000, 0.298870710000000, 0.531500040000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.225721880000000, 0.408485310000000, 0.339903710000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.267370670000000, 0.798870710000000, 0.770523560000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.834578280000000, 0.231801670000000, 0.066379950000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.274278120000000, 0.614181830000000, 0.182763430000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.366585530000000, 0.679468590000000, 0.046054120000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.068581600000000, 0.885818170000000, 0.660096290000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.133414470000000, 0.179468590000000, 0.312883060000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.774278120000000, 0.591514690000000, 0.660096290000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.971652850000000, 0.503152890000000, 0.770523560000000 ] mass: 28.085500 - symbol: O # 33 coordinates: [ 0.991805520000000, 0.448756990000000, 0.063701230000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.491805520000000, 0.428104290000000, 0.543048530000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.484456260000000, 0.820298550000000, 0.177864630000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.434742620000000, 0.224766610000000, 0.022951210000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.308448280000000, 0.042722840000000, 0.688836620000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.559752840000000, 0.768755120000000, 0.457670880000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.065257380000000, 0.088208590000000, 0.790023990000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.798184600000000, 0.588208590000000, 0.022951210000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.730448550000000, 0.241855190000000, 0.972303740000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.984456260000000, 0.806591630000000, 0.664157710000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.059752840000000, 0.602081960000000, 0.790997720000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.440247160000000, 0.231244880000000, 0.542329120000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.385055760000000, 0.928104290000000, 0.936298770000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.885055760000000, 0.948756990000000, 0.456951470000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.515543740000000, 0.179701450000000, 0.822135370000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.311084240000000, 0.102081960000000, 0.542329120000000 ] mass: 15.999400 - 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symbol: O # 59 coordinates: [ 0.642433920000000, 0.306591630000000, 0.822135370000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.808448280000000, 0.119611660000000, 0.265725440000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.811084240000000, 0.268755120000000, 0.209002280000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.769551450000000, 0.741855190000000, 0.511406640000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.114944240000000, 0.051243010000000, 0.543048530000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.353886220000000, 0.619611660000000, 0.311163380000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.536397600000000, 0.109359500000000, 0.311554140000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.636079690000000, 0.530203980000000, 0.166283670000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.269551450000000, 0.758144810000000, 0.027696260000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.565257380000000, 0.775233390000000, 0.977048790000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.357566080000000, 0.693408370000000, 0.177864630000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.298184600000000, 0.275233390000000, 0.209976010000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.646113780000000, 0.380388340000000, 0.688836620000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.202194640000000, 0.775156540000000, 0.311554140000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.797805360000000, 0.224843460000000, 0.688445860000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.191551720000000, 0.880388340000000, 0.734274560000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.463602400000000, 0.890640500000000, 0.688445860000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.701815400000000, 0.724766610000000, 0.790023990000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.297805360000000, 0.609359500000000, 0.572961900000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.857566080000000, 0.679701450000000, 0.664157710000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.230448550000000, 0.258144810000000, 0.488593360000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.614944240000000, 0.071895710000000, 0.063701230000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.853886220000000, 0.542722840000000, 0.734274560000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.702194640000000, 0.390640500000000, 0.427038100000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.036397600000000, 0.724843460000000, 0.427038100000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.015543740000000, 0.193408370000000, 0.335842290000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.691551720000000, 0.957277160000000, 0.311163380000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.863920310000000, 0.030203980000000, 0.894124290000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.188915760000000, 0.731244880000000, 0.790997720000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.688915760000000, 0.897918040000000, 0.457670880000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.064530828738717, 0.050588845050394 ] # a* - [ 0.129795911219566, 0.000000000000000, 0.050588845050394 ] # b* - [ 0.129795911219566, 0.064530828738717, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.704402940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.496469200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.767203599999998 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Pr # 9 coordinates: [ 0.000000000000000, 0.230150300000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.000000000000000, 0.230150300000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 11 coordinates: [ 0.000000000000000, 0.769849700000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.000000000000000, 0.769849700000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 12 - symbol: Pr # 13 coordinates: [ 0.500000000000000, 0.730150300000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 14 coordinates: [ 0.500000000000000, 0.730150300000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 15 coordinates: [ 0.500000000000000, 0.269849700000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 16 coordinates: [ 0.500000000000000, 0.269849700000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 12 - symbol: Si # 17 coordinates: [ 0.348988200000000, 0.880488240000000, 0.852141090000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.348988200000000, 0.119511760000000, 0.647858910000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.768198330000000, 0.165421720000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.348988200000000, 0.880488240000000, 0.147858910000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.820531410000000, 0.866585530000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.261333570000000, 0.078570140000000, 0.852848260000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.348988200000000, 0.119511760000000, 0.352141090000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.320531410000000, 0.633414470000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.261333570000000, 0.921429860000000, 0.647151740000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.651011800000000, 0.880488240000000, 0.352141090000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.738666430000000, 0.078570140000000, 0.352848260000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.268198330000000, 0.334578280000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.738666430000000, 0.078570140000000, 0.647151740000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.731801670000000, 0.665421720000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.651011800000000, 0.880488240000000, 0.647858910000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.261333570000000, 0.078570140000000, 0.147151740000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.651011800000000, 0.119511760000000, 0.147858910000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.231801670000000, 0.834578280000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.261333570000000, 0.921429860000000, 0.352848260000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.679468590000000, 0.366585530000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.738666430000000, 0.921429860000000, 0.147151740000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.179468590000000, 0.133414470000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.738666430000000, 0.921429860000000, 0.852848260000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.651011800000000, 0.119511760000000, 0.852141090000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.848988200000000, 0.380488240000000, 0.352141090000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 42 coordinates: [ 0.848988200000000, 0.619511760000000, 0.147858910000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 43 coordinates: [ 0.268198330000000, 0.665421720000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 44 coordinates: [ 0.848988200000000, 0.380488240000000, 0.647858910000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 45 coordinates: [ 0.320531410000000, 0.366585530000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 46 coordinates: [ 0.761333570000000, 0.578570140000000, 0.352848260000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 47 coordinates: [ 0.848988200000000, 0.619511760000000, 0.852141090000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 48 coordinates: [ 0.820531410000000, 0.133414470000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 49 coordinates: [ 0.761333570000000, 0.421429860000000, 0.147151740000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 50 coordinates: [ 0.151011800000000, 0.380488240000000, 0.852141090000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 51 coordinates: [ 0.238666430000000, 0.578570140000000, 0.852848260000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 52 coordinates: [ 0.768198330000000, 0.834578280000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 53 coordinates: [ 0.238666430000000, 0.578570140000000, 0.147151740000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 54 coordinates: [ 0.231801670000000, 0.165421720000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 55 coordinates: [ 0.151011800000000, 0.380488240000000, 0.147858910000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 56 coordinates: [ 0.761333570000000, 0.578570140000000, 0.647151740000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 57 coordinates: [ 0.151011800000000, 0.619511760000000, 0.647858910000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.731801670000000, 0.334578280000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 59 coordinates: [ 0.761333570000000, 0.421429860000000, 0.852848260000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 60 coordinates: [ 0.179468590000000, 0.866585530000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 61 coordinates: [ 0.238666430000000, 0.421429860000000, 0.647151740000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 62 coordinates: [ 0.679468590000000, 0.633414470000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 63 coordinates: [ 0.238666430000000, 0.421429860000000, 0.352848260000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 64 coordinates: [ 0.151011800000000, 0.619511760000000, 0.352141090000000 ] mass: 28.085500 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.260326350000000, 0.803374880000000, 0.188430640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.239673650000000, 0.303374880000000, 0.188430640000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.756853460000000, 0.421011170000000, 0.063445090000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.906487600000000, 0.116463610000000, 0.318279010000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.711555590000000, 0.977281030000000, 0.331167250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.833336580000000, 0.624334300000000, 0.935418540000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.906487600000000, 0.883536390000000, 0.181720990000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.906487600000000, 0.116463610000000, 0.681720990000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.241855190000000, 0.730448550000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.743146540000000, 0.921011170000000, 0.063445090000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.666663420000000, 0.124334300000000, 0.935418540000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.166663420000000, 0.375665700000000, 0.064581460000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.739673650000000, 0.196625120000000, 0.188430640000000 ] mass: 15.999400 reduced_to: 77 - 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