# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/643903e4-87ad-4f7d-a32e-bbc6203e2a2a/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 Cs3LiI4 / P2_1/m (11) / materials id 569238](https://mdr.nims.go.jp/datasets/c75b6199-a864-499a-8e3e-b7ff40384051) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.116509630000000, 0.000000000000000, -0.014487980000000 ] # a - [ 0.000000000000000, 9.058390749999999, 0.000000000000000 ] # b - [ -2.501042110000000, 0.000000000000000, 16.773919599999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.369942280000000, 0.250000000000000, 0.738864240000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.726604320000000, 0.250000000000000, 0.455151420000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.630057720000000, 0.750000000000000, 0.261135760000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.273395680000000, 0.750000000000000, 0.544848580000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Li # 7 coordinates: [ 0.870400290000000, 0.750000000000000, 0.739784430000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.129599710000000, 0.250000000000000, 0.260215570000000 ] mass: 6.941000 - symbol: I # 9 coordinates: [ 0.953363780000000, 0.250000000000000, 0.906359220000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.819841090000000, 0.997022090000000, 0.638073240000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.593784060000000, 0.250000000000000, 0.188287970000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.180158910000000, 0.002977910000000, 0.361926760000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.819841090000000, 0.502977910000000, 0.638073240000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.180158910000000, 0.497022090000000, 0.361926760000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.046636220000000, 0.750000000000000, 0.093640780000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.406215940000000, 0.750000000000000, 0.811712030000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.195528290352686, 0.000000000000000, 0.029153859057985 ] # a* - [ 0.000000000000000, 0.110394884433529, 0.000000000000000 ] # b* - [ 0.000168881813411, 0.000000000000000, 0.059641539031042 ] # c*unit_cell: lattice: - [ 5.116509630000000, 0.000000000000000, -0.014487980000000 ] # a - [ 0.000000000000000, 9.058390749999999, 0.000000000000000 ] # b - [ -2.501042110000000, 0.000000000000000, 16.773919599999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.369942280000000, 0.250000000000000, 0.738864240000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.726604320000000, 0.250000000000000, 0.455151420000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.630057720000000, 0.750000000000000, 0.261135760000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.273395680000000, 0.750000000000000, 0.544848580000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.870400290000000, 0.750000000000000, 0.739784430000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.129599710000000, 0.250000000000000, 0.260215570000000 ] mass: 6.941000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.953363780000000, 0.250000000000000, 0.906359220000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.819841090000000, 0.997022090000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.593784060000000, 0.250000000000000, 0.188287970000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.180158910000000, 0.002977910000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.819841090000000, 0.502977910000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.180158910000000, 0.497022090000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.046636220000000, 0.750000000000000, 0.093640780000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.406215940000000, 0.750000000000000, 0.811712030000000 ] mass: 126.904470 reduced_to: 16supercell: lattice: - [ 20.466038520000001, 0.000000000000000, -0.057951920000000 ] # a - [ 0.000000000000000, 18.116781499999998, 0.000000000000000 ] # b - [ -2.501042110000000, 0.000000000000000, 16.773919599999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.092485570000000, 0.125000000000000, 0.738864240000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.342485570000000, 0.125000000000000, 0.738864240000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.592485570000000, 0.125000000000000, 0.738864240000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.842485570000000, 0.125000000000000, 0.738864240000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.092485570000000, 0.625000000000000, 0.738864240000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.342485570000000, 0.625000000000000, 0.738864240000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.592485570000000, 0.625000000000000, 0.738864240000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.842485570000000, 0.625000000000000, 0.738864240000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.181651080000000, 0.125000000000000, 0.455151420000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.431651080000000, 0.125000000000000, 0.455151420000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.681651080000000, 0.125000000000000, 0.455151420000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.931651080000000, 0.125000000000000, 0.455151420000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.181651080000000, 0.625000000000000, 0.455151420000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.431651080000000, 0.625000000000000, 0.455151420000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.681651080000000, 0.625000000000000, 0.455151420000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.931651080000000, 0.625000000000000, 0.455151420000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.125000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.375000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.625000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.875000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.125000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.375000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.625000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.875000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.157514430000000, 0.375000000000000, 0.261135760000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.407514430000000, 0.375000000000000, 0.261135760000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.657514430000000, 0.375000000000000, 0.261135760000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.907514430000000, 0.375000000000000, 0.261135760000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.157514430000000, 0.875000000000000, 0.261135760000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.407514430000000, 0.875000000000000, 0.261135760000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.657514430000000, 0.875000000000000, 0.261135760000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.907514430000000, 0.875000000000000, 0.261135760000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 33 coordinates: [ 0.068348920000000, 0.375000000000000, 0.544848580000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.318348920000000, 0.375000000000000, 0.544848580000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.568348920000000, 0.375000000000000, 0.544848580000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.818348920000000, 0.375000000000000, 0.544848580000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.068348920000000, 0.875000000000000, 0.544848580000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.318348920000000, 0.875000000000000, 0.544848580000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 39 coordinates: [ 0.568348920000000, 0.875000000000000, 0.544848580000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.818348920000000, 0.875000000000000, 0.544848580000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 41 coordinates: [ 0.125000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.375000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.875000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.125000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 46 coordinates: [ 0.375000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 47 coordinates: [ 0.625000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 48 coordinates: [ 0.875000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Li # 49 coordinates: [ 0.217600072500000, 0.375000000000000, 0.739784430000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.467600072500000, 0.375000000000000, 0.739784430000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.717600072500000, 0.375000000000000, 0.739784430000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.967600072500000, 0.375000000000000, 0.739784430000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.217600072500000, 0.875000000000000, 0.739784430000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 54 coordinates: [ 0.467600072500000, 0.875000000000000, 0.739784430000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 55 coordinates: [ 0.717600072500000, 0.875000000000000, 0.739784430000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 56 coordinates: [ 0.967600072500000, 0.875000000000000, 0.739784430000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 57 coordinates: [ 0.032399927500000, 0.125000000000000, 0.260215570000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 58 coordinates: [ 0.282399927500000, 0.125000000000000, 0.260215570000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 59 coordinates: [ 0.532399927500000, 0.125000000000000, 0.260215570000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 60 coordinates: [ 0.782399927500000, 0.125000000000000, 0.260215570000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 61 coordinates: [ 0.032399927500000, 0.625000000000000, 0.260215570000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 62 coordinates: [ 0.282399927500000, 0.625000000000000, 0.260215570000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 63 coordinates: [ 0.532399927500000, 0.625000000000000, 0.260215570000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 64 coordinates: [ 0.782399927500000, 0.625000000000000, 0.260215570000000 ] mass: 6.941000 reduced_to: 57 - symbol: I # 65 coordinates: [ 0.238340945000000, 0.125000000000000, 0.906359220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.488340945000000, 0.125000000000000, 0.906359220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.738340945000000, 0.125000000000000, 0.906359220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.988340945000000, 0.125000000000000, 0.906359220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.238340945000000, 0.625000000000000, 0.906359220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.488340945000000, 0.625000000000000, 0.906359220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.738340945000000, 0.625000000000000, 0.906359220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.988340945000000, 0.625000000000000, 0.906359220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.204960272500000, 0.498511045000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.454960272500000, 0.498511045000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.704960272500000, 0.498511045000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.954960272500000, 0.498511045000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.204960272500000, 0.998511045000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.454960272500000, 0.998511045000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.704960272500000, 0.998511045000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.954960272500000, 0.998511045000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.148446015000000, 0.125000000000000, 0.188287970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.398446015000000, 0.125000000000000, 0.188287970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.648446015000000, 0.125000000000000, 0.188287970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.898446015000000, 0.125000000000000, 0.188287970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.148446015000000, 0.625000000000000, 0.188287970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.398446015000000, 0.625000000000000, 0.188287970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.648446015000000, 0.625000000000000, 0.188287970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.898446015000000, 0.625000000000000, 0.188287970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.045039727500000, 0.001488955000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.295039727500000, 0.001488955000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.545039727500000, 0.001488955000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.795039727500000, 0.001488955000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.045039727500000, 0.501488955000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.295039727500000, 0.501488955000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.545039727500000, 0.501488955000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.795039727500000, 0.501488955000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.204960272500000, 0.251488955000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.454960272500000, 0.251488955000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.704960272500000, 0.251488955000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.954960272500000, 0.251488955000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.204960272500000, 0.751488955000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.454960272500000, 0.751488955000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.704960272500000, 0.751488955000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.954960272500000, 0.751488955000000, 0.638073240000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.045039727500000, 0.248511045000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.295039727500000, 0.248511045000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.545039727500000, 0.248511045000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.795039727500000, 0.248511045000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.045039727500000, 0.748511045000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 110 coordinates: [ 0.295039727500000, 0.748511045000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 111 coordinates: [ 0.545039727500000, 0.748511045000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 112 coordinates: [ 0.795039727500000, 0.748511045000000, 0.361926760000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 113 coordinates: [ 0.011659055000000, 0.375000000000000, 0.093640780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 114 coordinates: [ 0.261659055000000, 0.375000000000000, 0.093640780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 115 coordinates: [ 0.511659055000000, 0.375000000000000, 0.093640780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 116 coordinates: [ 0.761659055000000, 0.375000000000000, 0.093640780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 117 coordinates: [ 0.011659055000000, 0.875000000000000, 0.093640780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 118 coordinates: [ 0.261659055000000, 0.875000000000000, 0.093640780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 119 coordinates: [ 0.511659055000000, 0.875000000000000, 0.093640780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 120 coordinates: [ 0.761659055000000, 0.875000000000000, 0.093640780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 121 coordinates: [ 0.101553985000000, 0.375000000000000, 0.811712030000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 122 coordinates: [ 0.351553985000000, 0.375000000000000, 0.811712030000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 123 coordinates: [ 0.601553985000000, 0.375000000000000, 0.811712030000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 124 coordinates: [ 0.851553985000000, 0.375000000000000, 0.811712030000000 ] mass: 126.904470 reduced_to: 121 - 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