# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8fb48d2-ed75-4caf-a77f-7812ff6e5941/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 NdZnPO / R-3m (166) / materials id 9518](https://mdr.nims.go.jp/datasets/ff9f1e9f-56ae-48bc-a7cc-fc8717844f20) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.975043623333335, 1.140291963333332, 10.245787799999990 ] # a - [ -1.975043616666665, 1.140291963333332, 10.245787799999990 ] # b - [ -0.000000006666665, -2.280583926666668, 10.245787799999990 ] # c points: - symbol: O # 1 coordinates: [ 0.695034220000000, 0.695034230000001, 0.695034220000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.304965780000000, 0.304965770000002, 0.304965780000000 ] mass: 15.999400 - symbol: P # 3 coordinates: [ 0.114189620000000, 0.114189610000001, 0.114189620000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.885810380000000, 0.885810390000002, 0.885810380000000 ] mass: 30.973762 - symbol: Zn # 5 coordinates: [ 0.195943520000000, 0.195943510000001, 0.195943520000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.804056480000000, 0.804056490000001, 0.804056480000000 ] mass: 65.380000 - symbol: Nd # 7 coordinates: [ 0.618459780000000, 0.618459780000002, 0.618459780000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.381540220000000, 0.381540220000001, 0.381540220000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.253158965673882, 0.146161396538829, 0.032533694806107 ] # a* - [ -0.253158965673882, 0.146161398018912, 0.032533694806107 ] # b* - [ -0.000000000000000, -0.292322794557741, 0.032533694806107 ] # c*unit_cell: lattice: - [ 3.950087240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.975043610000000, 3.420875890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.737363400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361700890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638299110000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.695034220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.971632440000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.028367560000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304965780000000 ] mass: 15.999400 reduced_to: 2 - symbol: P # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447522950000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552477050000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.780856280000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.885810380000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.114189620000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.219143720000000 ] mass: 30.973762 reduced_to: 8 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.529276850000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.470723150000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.862610180000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804056490000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.195943510000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.137389820000000 ] mass: 65.380000 reduced_to: 14 - symbol: Nd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.618459780000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.381540220000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.951793120000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714873550000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285126450000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.048206880000000 ] mass: 144.242000 reduced_to: 20supercell: lattice: - [ 7.900174480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.950087220000000, 6.841751780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.737363400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.361700890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.361700890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.361700890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.361700890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.638299110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.638299110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.638299110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.638299110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.695034220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.695034220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.695034220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.695034220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.971632440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.971632440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.971632440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.971632440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.028367560000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.028367560000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.028367560000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.028367560000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304965780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.304965780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.304965780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.304965780000000 ] mass: 15.999400 reduced_to: 5 - symbol: P # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.447522950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.447522950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.447522950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.447522950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.552477050000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.552477050000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.552477050000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.552477050000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.780856280000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.780856280000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.780856280000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.780856280000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.885810380000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.885810380000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.885810380000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.885810380000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.114189620000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.114189620000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.114189620000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.114189620000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.219143720000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.219143720000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.219143720000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.219143720000000 ] mass: 30.973762 reduced_to: 29 - symbol: Zn # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.529276850000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.529276850000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.529276850000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.529276850000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.470723150000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.470723150000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.470723150000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.470723150000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.862610180000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.862610180000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.862610180000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.862610180000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804056490000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.804056490000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.804056490000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.804056490000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.195943510000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.195943510000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.195943510000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.195943510000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.137389820000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.137389820000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.137389820000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.137389820000000 ] mass: 65.380000 reduced_to: 53 - symbol: Nd # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.618459780000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.618459780000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.618459780000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.618459780000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.381540220000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.381540220000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.381540220000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.381540220000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.951793120000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.951793120000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.951793120000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.951793120000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.714873550000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.714873550000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.714873550000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.714873550000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.285126450000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.285126450000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.285126450000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.285126450000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.048206880000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.048206880000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.048206880000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.048206880000000 ] mass: 144.242000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.862443380000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.862443380000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -4.036488680000000 ]- # 2 (O) - [ -2.862443380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.862443380000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -4.036488680000000 ]- # 3 (P) - [ -3.134658350000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.134658350000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.515601310000000 ]- # 4 (P) - [ -3.134658350000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.134658350000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.515601310000000 ]- # 5 (Zn) - [ 1.944900190000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.944900190000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.229641100000000 ]- # 6 (Zn) - [ 1.944900190000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.944900190000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.229641100000000 ]- # 7 (Nd) - [ 4.052201550000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.052201550000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.322448900000000 ]- # 8 (Nd) - [ 4.052201550000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.052201550000000, -0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, 5.322448900000000 ]dielectric_constant: - [ 10.451982230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.451982230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.077189910000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0862094000000000, -0.0010601100000000, -0.0004594500000000 ] - [ 0.0113140200000000, -0.0000203800000000, -0.0000213300000000 ] - [ -0.0008483900000000, -0.0069778300000000, 0.0010116100000000 ] - [ -0.0008360500000000, 0.0070579400000000, -0.0010556000000000 ] - [ 0.0001221200000000, 0.0002891100000000, -0.0000206800000000 ] - [ 0.0001244300000000, -0.0002879100000000, 0.0000274500000000 ] - [ 0.0006229800000000, -0.0000009200000000, 0.0000035600000000 ] - [ -0.0003877200000000, 0.0000001600000000, 0.0000052100000000 ] - [ 0.0000397400000000, -0.0000006800000000, 0.0000019500000000 ] - [ -0.0000405400000000, 0.0000000400000000, 0.0000033200000000 ] - [ 0.0000005500000000, 0.0000221600000000, 0.0001071700000000 ] - [ 0.0000018700000000, -0.0000222700000000, -0.0001031700000000 ] - [ -0.0000026100000000, -0.0000002400000000, 0.0000073800000000 ] - [ 0.0000046000000000, -0.0000002700000000, 0.0000071500000000 ] - [ 0.0000015700000000, -0.0000015900000000, -0.0000007400000000 ] - [ 0.0000013900000000, 0.0000019100000000, 0.0000143300000000 ] - [ 0.0000013200000000, 0.0000227300000000, -0.0000052700000000 ] - [ 0.0000004100000000, -0.0000225100000000, 0.0000018600000000 ] - 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