# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f58bf1c5-6824-43d2-863d-e9876d9987a9/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 LiCaN / Pnma (62) / materials id 31468](https://mdr.nims.go.jp/datasets/2080f093-2259-40c9-b425-f039b1555c49) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.395501820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.626149360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.476276030000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.048570520000000, 0.250000000000000, 0.573970140000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.951429480000000, 0.750000000000000, 0.426029860000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.451429480000000, 0.750000000000000, 0.073970140000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.548570520000000, 0.250000000000000, 0.926029860000000 ] mass: 6.941000 - symbol: N # 5 coordinates: [ 0.093135740000000, 0.750000000000000, 0.741431840000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.593135740000000, 0.750000000000000, 0.758568160000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.906864260000000, 0.250000000000000, 0.258568160000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.406864260000000, 0.250000000000000, 0.241431840000000 ] mass: 14.006700 - symbol: Ca # 9 coordinates: [ 0.656044890000000, 0.250000000000000, 0.473274140000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.843955110000000, 0.750000000000000, 0.973274140000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.156044890000000, 0.250000000000000, 0.026725860000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.343955110000000, 0.750000000000000, 0.526725860000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.119111402920284, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.275774630529836, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182605842824910 ] # c*unit_cell: lattice: - [ 8.395501820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.626149360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.476276030000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.048570520000000, 0.250000000000000, 0.573970140000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.951429480000000, 0.750000000000000, 0.426029860000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.451429480000000, 0.750000000000000, 0.073970140000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.548570520000000, 0.250000000000000, 0.926029860000000 ] mass: 6.941000 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.093135740000000, 0.750000000000000, 0.741431840000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.593135740000000, 0.750000000000000, 0.758568160000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.906864260000000, 0.250000000000000, 0.258568160000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.406864260000000, 0.250000000000000, 0.241431840000000 ] mass: 14.006700 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.656044890000000, 0.250000000000000, 0.473274140000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.843955110000000, 0.750000000000000, 0.973274140000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.156044890000000, 0.250000000000000, 0.026725860000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.343955110000000, 0.750000000000000, 0.526725860000000 ] mass: 40.078000 reduced_to: 12supercell: lattice: - [ 16.791003640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.878448080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.952552060000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.024285260000000, 0.083333333333333, 0.286985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.524285260000000, 0.083333333333333, 0.286985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.024285260000000, 0.416666666666667, 0.286985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.524285260000000, 0.416666666666667, 0.286985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.024285260000000, 0.750000000000000, 0.286985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.524285260000000, 0.750000000000000, 0.286985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.024285260000000, 0.083333333333333, 0.786985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.524285260000000, 0.083333333333333, 0.786985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.024285260000000, 0.416666666666667, 0.786985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.524285260000000, 0.416666666666667, 0.786985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.024285260000000, 0.750000000000000, 0.786985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.524285260000000, 0.750000000000000, 0.786985070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.475714740000000, 0.250000000000000, 0.213014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.975714740000000, 0.250000000000000, 0.213014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.475714740000000, 0.583333333333333, 0.213014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.975714740000000, 0.583333333333333, 0.213014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.475714740000000, 0.916666666666667, 0.213014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.975714740000000, 0.916666666666667, 0.213014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.475714740000000, 0.250000000000000, 0.713014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.975714740000000, 0.250000000000000, 0.713014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 21 coordinates: [ 0.475714740000000, 0.583333333333333, 0.713014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.975714740000000, 0.583333333333333, 0.713014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.475714740000000, 0.916666666666667, 0.713014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.975714740000000, 0.916666666666667, 0.713014930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 25 coordinates: [ 0.225714740000000, 0.250000000000000, 0.036985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.725714740000000, 0.250000000000000, 0.036985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.225714740000000, 0.583333333333333, 0.036985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.725714740000000, 0.583333333333333, 0.036985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.225714740000000, 0.916666666666667, 0.036985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.725714740000000, 0.916666666666667, 0.036985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.225714740000000, 0.250000000000000, 0.536985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.725714740000000, 0.250000000000000, 0.536985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.225714740000000, 0.583333333333333, 0.536985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 34 coordinates: [ 0.725714740000000, 0.583333333333333, 0.536985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 35 coordinates: [ 0.225714740000000, 0.916666666666667, 0.536985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 36 coordinates: [ 0.725714740000000, 0.916666666666667, 0.536985070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 37 coordinates: [ 0.274285260000000, 0.083333333333333, 0.463014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.774285260000000, 0.083333333333333, 0.463014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.274285260000000, 0.416666666666667, 0.463014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.774285260000000, 0.416666666666667, 0.463014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.274285260000000, 0.750000000000000, 0.463014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.774285260000000, 0.750000000000000, 0.463014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.274285260000000, 0.083333333333333, 0.963014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.774285260000000, 0.083333333333333, 0.963014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.274285260000000, 0.416666666666667, 0.963014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.774285260000000, 0.416666666666667, 0.963014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.274285260000000, 0.750000000000000, 0.963014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.774285260000000, 0.750000000000000, 0.963014930000000 ] mass: 6.941000 reduced_to: 37 - symbol: N # 49 coordinates: [ 0.046567870000000, 0.250000000000000, 0.370715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.546567870000000, 0.250000000000000, 0.370715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.046567870000000, 0.583333333333333, 0.370715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.546567870000000, 0.583333333333333, 0.370715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.046567870000000, 0.916666666666667, 0.370715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.546567870000000, 0.916666666666667, 0.370715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.046567870000000, 0.250000000000000, 0.870715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.546567870000000, 0.250000000000000, 0.870715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.046567870000000, 0.583333333333333, 0.870715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 58 coordinates: [ 0.546567870000000, 0.583333333333333, 0.870715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 59 coordinates: [ 0.046567870000000, 0.916666666666667, 0.870715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 60 coordinates: [ 0.546567870000000, 0.916666666666667, 0.870715920000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 61 coordinates: [ 0.296567870000000, 0.250000000000000, 0.379284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.796567870000000, 0.250000000000000, 0.379284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.296567870000000, 0.583333333333333, 0.379284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.796567870000000, 0.583333333333333, 0.379284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.296567870000000, 0.916666666666667, 0.379284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 66 coordinates: [ 0.796567870000000, 0.916666666666667, 0.379284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 67 coordinates: [ 0.296567870000000, 0.250000000000000, 0.879284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 68 coordinates: [ 0.796567870000000, 0.250000000000000, 0.879284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 69 coordinates: [ 0.296567870000000, 0.583333333333333, 0.879284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 70 coordinates: [ 0.796567870000000, 0.583333333333333, 0.879284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 71 coordinates: [ 0.296567870000000, 0.916666666666667, 0.879284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 72 coordinates: [ 0.796567870000000, 0.916666666666667, 0.879284080000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 73 coordinates: [ 0.453432130000000, 0.083333333333333, 0.129284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.953432130000000, 0.083333333333333, 0.129284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.453432130000000, 0.416666666666667, 0.129284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.953432130000000, 0.416666666666667, 0.129284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.453432130000000, 0.750000000000000, 0.129284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.953432130000000, 0.750000000000000, 0.129284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.453432130000000, 0.083333333333333, 0.629284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.953432130000000, 0.083333333333333, 0.629284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 81 coordinates: [ 0.453432130000000, 0.416666666666667, 0.629284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 82 coordinates: [ 0.953432130000000, 0.416666666666667, 0.629284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 83 coordinates: [ 0.453432130000000, 0.750000000000000, 0.629284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 84 coordinates: [ 0.953432130000000, 0.750000000000000, 0.629284080000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 85 coordinates: [ 0.203432130000000, 0.083333333333333, 0.120715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.703432130000000, 0.083333333333333, 0.120715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.203432130000000, 0.416666666666667, 0.120715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.703432130000000, 0.416666666666667, 0.120715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.203432130000000, 0.750000000000000, 0.120715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 90 coordinates: [ 0.703432130000000, 0.750000000000000, 0.120715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 91 coordinates: [ 0.203432130000000, 0.083333333333333, 0.620715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 92 coordinates: [ 0.703432130000000, 0.083333333333333, 0.620715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 93 coordinates: [ 0.203432130000000, 0.416666666666667, 0.620715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 94 coordinates: [ 0.703432130000000, 0.416666666666667, 0.620715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 95 coordinates: [ 0.203432130000000, 0.750000000000000, 0.620715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 96 coordinates: [ 0.703432130000000, 0.750000000000000, 0.620715920000000 ] mass: 14.006700 reduced_to: 85 - symbol: Ca # 97 coordinates: [ 0.328022445000000, 0.083333333333333, 0.236637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 98 coordinates: [ 0.828022445000000, 0.083333333333333, 0.236637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 99 coordinates: [ 0.328022445000000, 0.416666666666667, 0.236637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 100 coordinates: [ 0.828022445000000, 0.416666666666667, 0.236637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 101 coordinates: [ 0.328022445000000, 0.750000000000000, 0.236637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 102 coordinates: [ 0.828022445000000, 0.750000000000000, 0.236637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 103 coordinates: [ 0.328022445000000, 0.083333333333333, 0.736637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 104 coordinates: [ 0.828022445000000, 0.083333333333333, 0.736637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 105 coordinates: [ 0.328022445000000, 0.416666666666667, 0.736637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 106 coordinates: [ 0.828022445000000, 0.416666666666667, 0.736637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 107 coordinates: [ 0.328022445000000, 0.750000000000000, 0.736637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 108 coordinates: [ 0.828022445000000, 0.750000000000000, 0.736637070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 109 coordinates: [ 0.421977555000000, 0.250000000000000, 0.486637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 110 coordinates: [ 0.921977555000000, 0.250000000000000, 0.486637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 111 coordinates: [ 0.421977555000000, 0.583333333333333, 0.486637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 112 coordinates: [ 0.921977555000000, 0.583333333333333, 0.486637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 113 coordinates: [ 0.421977555000000, 0.916666666666667, 0.486637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 114 coordinates: [ 0.921977555000000, 0.916666666666667, 0.486637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 115 coordinates: [ 0.421977555000000, 0.250000000000000, 0.986637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 116 coordinates: [ 0.921977555000000, 0.250000000000000, 0.986637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 117 coordinates: [ 0.421977555000000, 0.583333333333333, 0.986637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 118 coordinates: [ 0.921977555000000, 0.583333333333333, 0.986637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 119 coordinates: [ 0.421977555000000, 0.916666666666667, 0.986637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 120 coordinates: [ 0.921977555000000, 0.916666666666667, 0.986637070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 121 coordinates: [ 0.078022445000000, 0.083333333333333, 0.013362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 122 coordinates: [ 0.578022445000000, 0.083333333333333, 0.013362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 123 coordinates: [ 0.078022445000000, 0.416666666666667, 0.013362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 124 coordinates: [ 0.578022445000000, 0.416666666666667, 0.013362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 125 coordinates: [ 0.078022445000000, 0.750000000000000, 0.013362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 126 coordinates: [ 0.578022445000000, 0.750000000000000, 0.013362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 127 coordinates: [ 0.078022445000000, 0.083333333333333, 0.513362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 128 coordinates: [ 0.578022445000000, 0.083333333333333, 0.513362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 129 coordinates: [ 0.078022445000000, 0.416666666666667, 0.513362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 130 coordinates: [ 0.578022445000000, 0.416666666666667, 0.513362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 131 coordinates: [ 0.078022445000000, 0.750000000000000, 0.513362930000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 132 coordinates: [ 0.578022445000000, 0.750000000000000, 0.513362930000000 ] mass: 40.078000 reduced_to: 121 - 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