# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a18de628-accc-48fb-a112-cf2dceaa784b/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 LiHO / Aem2 (39) / materials id 625998](https://mdr.nims.go.jp/datasets/9105ca99-c3a8-4c2c-b2a1-80bd76a68587) ## 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: "Aem2" number: 39 Hall_symbol: "A 2 -2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.183767480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.481972465000000, 2.481947140000000 ] # b - [ 0.000000000000000, -2.481972465000000, 2.481947140000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.446286260000000, 0.446286260000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.946286260000000, 0.946286260000000 ] mass: 6.941000 - symbol: H # 3 coordinates: [ 0.065318050000000, 0.946286310000000, 0.446286310000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.934681950000000, 0.446286310000000, 0.946286310000000 ] mass: 1.007940 - symbol: O # 5 coordinates: [ 0.298025030000000, 0.946284910000000, 0.446284910000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.701974970000000, 0.446284910000000, 0.946284910000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.239019019288328, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.201452678081987, 0.201454733641104 ] # b* - [ 0.000000000000000, -0.201452678081987, 0.201454733641104 ] # c*unit_cell: lattice: - [ 4.183767480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.963944930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.963894280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.946286260000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.446286260000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.446286260000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.946286260000000 ] mass: 6.941000 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.065318050000000, 0.750000000000000, 0.196286310000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.934681950000000, 0.250000000000000, 0.196286310000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.065318050000000, 0.250000000000000, 0.696286310000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.934681950000000, 0.750000000000000, 0.696286310000000 ] mass: 1.007940 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.298025030000000, 0.750000000000000, 0.196284910000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.701974970000000, 0.250000000000000, 0.196284910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.298025030000000, 0.250000000000000, 0.696284910000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.701974970000000, 0.750000000000000, 0.696284910000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 12.551302440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.927889860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.927788560000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.250000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.250000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.750000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.750000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.750000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.250000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.250000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.250000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.750000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.750000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.750000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.250000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.250000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.750000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.750000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.250000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.250000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 21 coordinates: [ 0.833333333333333, 0.250000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.166666666666667, 0.750000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.750000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.833333333333333, 0.750000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 25 coordinates: [ 0.166666666666667, 0.000000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.833333333333333, 0.000000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.166666666666667, 0.500000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.500000000000000, 0.500000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.833333333333333, 0.500000000000000, 0.223143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.166666666666667, 0.000000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 33 coordinates: [ 0.833333333333333, 0.000000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.166666666666667, 0.500000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.833333333333333, 0.500000000000000, 0.723143130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.473143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 43 coordinates: [ 0.166666666666667, 0.000000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 45 coordinates: [ 0.833333333333333, 0.000000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.166666666666667, 0.500000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.500000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.833333333333333, 0.500000000000000, 0.973143130000000 ] mass: 6.941000 reduced_to: 13 - symbol: H # 49 coordinates: [ 0.021772683333333, 0.375000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.355106016666667, 0.375000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.688439350000000, 0.375000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.021772683333333, 0.875000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.355106016666667, 0.875000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.688439350000000, 0.875000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.021772683333333, 0.375000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.355106016666667, 0.375000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.688439350000000, 0.375000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 58 coordinates: [ 0.021772683333333, 0.875000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 59 coordinates: [ 0.355106016666667, 0.875000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 60 coordinates: [ 0.688439350000000, 0.875000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 61 coordinates: [ 0.311560650000000, 0.125000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.644893983333333, 0.125000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.978227316666667, 0.125000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.311560650000000, 0.625000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.644893983333333, 0.625000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 66 coordinates: [ 0.978227316666667, 0.625000000000000, 0.098143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 67 coordinates: [ 0.311560650000000, 0.125000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 68 coordinates: [ 0.644893983333333, 0.125000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 69 coordinates: [ 0.978227316666667, 0.125000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 70 coordinates: [ 0.311560650000000, 0.625000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 71 coordinates: [ 0.644893983333333, 0.625000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 72 coordinates: [ 0.978227316666667, 0.625000000000000, 0.598143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 73 coordinates: [ 0.021772683333333, 0.125000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 74 coordinates: [ 0.355106016666667, 0.125000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 75 coordinates: [ 0.688439350000000, 0.125000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 76 coordinates: [ 0.021772683333333, 0.625000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 77 coordinates: [ 0.355106016666667, 0.625000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 78 coordinates: [ 0.688439350000000, 0.625000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 79 coordinates: [ 0.021772683333333, 0.125000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 80 coordinates: [ 0.355106016666667, 0.125000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 81 coordinates: [ 0.688439350000000, 0.125000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 82 coordinates: [ 0.021772683333333, 0.625000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 83 coordinates: [ 0.355106016666667, 0.625000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 84 coordinates: [ 0.688439350000000, 0.625000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 85 coordinates: [ 0.311560650000000, 0.375000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 86 coordinates: [ 0.644893983333333, 0.375000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 87 coordinates: [ 0.978227316666667, 0.375000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 88 coordinates: [ 0.311560650000000, 0.875000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 89 coordinates: [ 0.644893983333333, 0.875000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 90 coordinates: [ 0.978227316666667, 0.875000000000000, 0.348143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 91 coordinates: [ 0.311560650000000, 0.375000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 92 coordinates: [ 0.644893983333333, 0.375000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 93 coordinates: [ 0.978227316666667, 0.375000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 94 coordinates: [ 0.311560650000000, 0.875000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 95 coordinates: [ 0.644893983333333, 0.875000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 96 coordinates: [ 0.978227316666667, 0.875000000000000, 0.848143155000000 ] mass: 1.007940 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.099341676666667, 0.375000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.432675010000000, 0.375000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.766008343333333, 0.375000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.099341676666667, 0.875000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.432675010000000, 0.875000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.766008343333333, 0.875000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.099341676666667, 0.375000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.432675010000000, 0.375000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.766008343333333, 0.375000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.099341676666667, 0.875000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.432675010000000, 0.875000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.766008343333333, 0.875000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.233991656666667, 0.125000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.567324990000000, 0.125000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.900658323333333, 0.125000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.233991656666667, 0.625000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.567324990000000, 0.625000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.900658323333333, 0.625000000000000, 0.098142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.233991656666667, 0.125000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.567324990000000, 0.125000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.900658323333333, 0.125000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.233991656666667, 0.625000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.567324990000000, 0.625000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.900658323333333, 0.625000000000000, 0.598142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.099341676666667, 0.125000000000000, 0.348142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 122 coordinates: [ 0.432675010000000, 0.125000000000000, 0.348142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 123 coordinates: [ 0.766008343333333, 0.125000000000000, 0.348142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 124 coordinates: [ 0.099341676666667, 0.625000000000000, 0.348142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 125 coordinates: [ 0.432675010000000, 0.625000000000000, 0.348142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 126 coordinates: [ 0.766008343333333, 0.625000000000000, 0.348142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 127 coordinates: [ 0.099341676666667, 0.125000000000000, 0.848142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 128 coordinates: [ 0.432675010000000, 0.125000000000000, 0.848142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 129 coordinates: [ 0.766008343333333, 0.125000000000000, 0.848142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 130 coordinates: [ 0.099341676666667, 0.625000000000000, 0.848142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 131 coordinates: [ 0.432675010000000, 0.625000000000000, 0.848142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 132 coordinates: [ 0.766008343333333, 0.625000000000000, 0.848142455000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 133 coordinates: [ 0.233991656666667, 0.375000000000000, 0.348142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 134 coordinates: [ 0.567324990000000, 0.375000000000000, 0.348142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 135 coordinates: [ 0.900658323333333, 0.375000000000000, 0.348142455000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 136 coordinates: [ 0.233991656666667, 0.875000000000000, 0.348142455000000 ] mass: 15.999400 reduced_to: 109 - 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