# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4767e785-151f-406c-87ef-ca7f8cb95baf/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 Cs3Li2Cl5 / Cm (8) / materials id 570756](https://mdr.nims.go.jp/datasets/54b9f1f7-cc1e-4fcc-88eb-5d29956e23bf) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.539157980000000, -11.886752475000000, 0.002445820000000 ] # a - [ 3.539157620000000, 11.886752374999999, 0.002444930000000 ] # b - [ -2.423902500000000, -0.000000090000000, 3.356536780000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.605998440000000, 0.359426420000000, 0.738230730000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.359426390000000, 0.605998430000000, 0.738230690000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.985449550000000, 0.985449550000000, 0.241792140000000 ] mass: 132.905452 - symbol: Li # 4 coordinates: [ 0.747258520000000, 0.179049100000000, 0.719084370000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.179049230000000, 0.747258630000000, 0.719084660000000 ] mass: 6.941000 - symbol: Cl # 6 coordinates: [ 0.802742520000000, 0.322490640000000, 0.318524800000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.872021140000000, 0.109149760000000, 0.746530460000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.322490720000000, 0.802742620000000, 0.318524970000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.109149790000000, 0.872021170000000, 0.746530590000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.486820050000000, 0.486820050000000, 0.242975370000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.141206091540765, -0.042063627753714, 0.101971113963232 ] # a* - [ 0.141206092727135, 0.042063639665166, 0.101971117075697 ] # b* - [ -0.000205748883557, 0.000000011144673, 0.297777545809218 ] # c*unit_cell: lattice: - [ 7.078315600000000, -0.000000100000000, 0.004890750000000 ] # a - [ -0.000000360000000, 23.773504849999998, -0.000000890000000 ] # b - [ -2.423902500000000, -0.000000090000000, 3.356536780000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.482712430000000, 0.876713990000000, 0.738230730000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.982712410000000, 0.623286020000000, 0.738230690000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.485449550000000, 0.500000000000000, 0.241792140000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.982712430000000, 0.376713990000000, 0.738230730000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.482712410000000, 0.123286020000000, 0.738230690000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 6 coordinates: [ 0.985449550000000, 0.000000000000000, 0.241792140000000 ] mass: 132.905452 reduced_to: 3 - symbol: Li # 7 coordinates: [ 0.463153810000000, 0.715895290000000, 0.719084370000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.963153930000000, 0.784104700000000, 0.719084660000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.963153810000000, 0.215895290000000, 0.719084370000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.463153930000000, 0.284104700000000, 0.719084660000000 ] mass: 6.941000 reduced_to: 8 - symbol: Cl # 11 coordinates: [ 0.562616580000000, 0.759874060000000, 0.318524800000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.490585450000000, 0.618564310000000, 0.746530460000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.062616670000000, 0.740125950000000, 0.318524970000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.990585480000000, 0.881435690000000, 0.746530590000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.986820050000000, 0.500000000000000, 0.242975370000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.062616580000000, 0.259874060000000, 0.318524800000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 17 coordinates: [ 0.990585450000000, 0.118564310000000, 0.746530460000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 18 coordinates: [ 0.562616670000000, 0.240125950000000, 0.318524970000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 19 coordinates: [ 0.490585480000000, 0.381435690000000, 0.746530590000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 20 coordinates: [ 0.486820050000000, 0.000000000000000, 0.242975370000000 ] mass: 35.453000 reduced_to: 15supercell: lattice: - [ 14.156631200000000, -0.000000200000000, 0.009781500000000 ] # a - [ -0.000000360000000, 23.773504849999998, -0.000000890000000 ] # b - [ -7.271707500000000, -0.000000270000000, 10.069610340000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.241356215000000, 0.876713990000000, 0.246076910000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.741356215000000, 0.876713990000000, 0.246076910000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.241356215000000, 0.876713990000000, 0.579410243333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.741356215000000, 0.876713990000000, 0.579410243333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.241356215000000, 0.876713990000000, 0.912743576666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.741356215000000, 0.876713990000000, 0.912743576666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.491356205000000, 0.623286020000000, 0.246076896666667 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.991356205000000, 0.623286020000000, 0.246076896666667 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.491356205000000, 0.623286020000000, 0.579410230000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.991356205000000, 0.623286020000000, 0.579410230000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.491356205000000, 0.623286020000000, 0.912743563333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.991356205000000, 0.623286020000000, 0.912743563333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.242724775000000, 0.500000000000000, 0.080597380000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.742724775000000, 0.500000000000000, 0.080597380000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.242724775000000, 0.500000000000000, 0.413930713333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.742724775000000, 0.500000000000000, 0.413930713333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.242724775000000, 0.500000000000000, 0.747264046666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.742724775000000, 0.500000000000000, 0.747264046666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.491356215000000, 0.376713990000000, 0.246076910000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.991356215000000, 0.376713990000000, 0.246076910000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.491356215000000, 0.376713990000000, 0.579410243333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.991356215000000, 0.376713990000000, 0.579410243333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.491356215000000, 0.376713990000000, 0.912743576666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.991356215000000, 0.376713990000000, 0.912743576666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.241356205000000, 0.123286020000000, 0.246076896666667 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 26 coordinates: [ 0.741356205000000, 0.123286020000000, 0.246076896666667 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 27 coordinates: [ 0.241356205000000, 0.123286020000000, 0.579410230000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 28 coordinates: [ 0.741356205000000, 0.123286020000000, 0.579410230000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 29 coordinates: [ 0.241356205000000, 0.123286020000000, 0.912743563333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 30 coordinates: [ 0.741356205000000, 0.123286020000000, 0.912743563333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 31 coordinates: [ 0.492724775000000, 0.000000000000000, 0.080597380000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 32 coordinates: [ 0.992724775000000, 0.000000000000000, 0.080597380000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 33 coordinates: [ 0.492724775000000, 0.000000000000000, 0.413930713333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 34 coordinates: [ 0.992724775000000, 0.000000000000000, 0.413930713333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 35 coordinates: [ 0.492724775000000, 0.000000000000000, 0.747264046666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 36 coordinates: [ 0.992724775000000, 0.000000000000000, 0.747264046666667 ] mass: 132.905452 reduced_to: 13 - symbol: Li # 37 coordinates: [ 0.231576905000000, 0.715895290000000, 0.239694790000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.731576905000000, 0.715895290000000, 0.239694790000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.231576905000000, 0.715895290000000, 0.573028123333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.731576905000000, 0.715895290000000, 0.573028123333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.231576905000000, 0.715895290000000, 0.906361456666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.731576905000000, 0.715895290000000, 0.906361456666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.481576965000000, 0.784104700000000, 0.239694886666667 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.981576965000000, 0.784104700000000, 0.239694886666667 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.481576965000000, 0.784104700000000, 0.573028220000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 46 coordinates: [ 0.981576965000000, 0.784104700000000, 0.573028220000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 47 coordinates: [ 0.481576965000000, 0.784104700000000, 0.906361553333333 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 48 coordinates: [ 0.981576965000000, 0.784104700000000, 0.906361553333333 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 49 coordinates: [ 0.481576905000000, 0.215895290000000, 0.239694790000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 50 coordinates: [ 0.981576905000000, 0.215895290000000, 0.239694790000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 51 coordinates: [ 0.481576905000000, 0.215895290000000, 0.573028123333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 52 coordinates: [ 0.981576905000000, 0.215895290000000, 0.573028123333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 53 coordinates: [ 0.481576905000000, 0.215895290000000, 0.906361456666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 54 coordinates: [ 0.981576905000000, 0.215895290000000, 0.906361456666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 55 coordinates: [ 0.231576965000000, 0.284104700000000, 0.239694886666667 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 56 coordinates: [ 0.731576965000000, 0.284104700000000, 0.239694886666667 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 57 coordinates: [ 0.231576965000000, 0.284104700000000, 0.573028220000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 58 coordinates: [ 0.731576965000000, 0.284104700000000, 0.573028220000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 59 coordinates: [ 0.231576965000000, 0.284104700000000, 0.906361553333333 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 60 coordinates: [ 0.731576965000000, 0.284104700000000, 0.906361553333333 ] mass: 6.941000 reduced_to: 43 - symbol: Cl # 61 coordinates: [ 0.281308290000000, 0.759874060000000, 0.106174933333333 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.781308290000000, 0.759874060000000, 0.106174933333333 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.281308290000000, 0.759874060000000, 0.439508266666667 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.781308290000000, 0.759874060000000, 0.439508266666667 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.281308290000000, 0.759874060000000, 0.772841600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 66 coordinates: [ 0.781308290000000, 0.759874060000000, 0.772841600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 67 coordinates: [ 0.245292725000000, 0.618564310000000, 0.248843486666667 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.745292725000000, 0.618564310000000, 0.248843486666667 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 69 coordinates: [ 0.245292725000000, 0.618564310000000, 0.582176820000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 70 coordinates: [ 0.745292725000000, 0.618564310000000, 0.582176820000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 71 coordinates: [ 0.245292725000000, 0.618564310000000, 0.915510153333333 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 72 coordinates: [ 0.745292725000000, 0.618564310000000, 0.915510153333333 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 73 coordinates: [ 0.031308335000000, 0.740125950000000, 0.106174990000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.531308335000000, 0.740125950000000, 0.106174990000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.031308335000000, 0.740125950000000, 0.439508323333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.531308335000000, 0.740125950000000, 0.439508323333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.031308335000000, 0.740125950000000, 0.772841656666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.531308335000000, 0.740125950000000, 0.772841656666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.495292740000000, 0.881435690000000, 0.248843530000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.995292740000000, 0.881435690000000, 0.248843530000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 81 coordinates: [ 0.495292740000000, 0.881435690000000, 0.582176863333333 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 82 coordinates: [ 0.995292740000000, 0.881435690000000, 0.582176863333333 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 83 coordinates: [ 0.495292740000000, 0.881435690000000, 0.915510196666667 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 84 coordinates: [ 0.995292740000000, 0.881435690000000, 0.915510196666667 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 85 coordinates: [ 0.493410025000000, 0.500000000000000, 0.080991790000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.993410025000000, 0.500000000000000, 0.080991790000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.493410025000000, 0.500000000000000, 0.414325123333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.993410025000000, 0.500000000000000, 0.414325123333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.493410025000000, 0.500000000000000, 0.747658456666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.993410025000000, 0.500000000000000, 0.747658456666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.031308290000000, 0.259874060000000, 0.106174933333333 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 92 coordinates: [ 0.531308290000000, 0.259874060000000, 0.106174933333333 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 93 coordinates: [ 0.031308290000000, 0.259874060000000, 0.439508266666667 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 94 coordinates: [ 0.531308290000000, 0.259874060000000, 0.439508266666667 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 95 coordinates: [ 0.031308290000000, 0.259874060000000, 0.772841600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 96 coordinates: [ 0.531308290000000, 0.259874060000000, 0.772841600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 97 coordinates: [ 0.495292725000000, 0.118564310000000, 0.248843486666667 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 98 coordinates: [ 0.995292725000000, 0.118564310000000, 0.248843486666667 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 99 coordinates: [ 0.495292725000000, 0.118564310000000, 0.582176820000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 100 coordinates: [ 0.995292725000000, 0.118564310000000, 0.582176820000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 101 coordinates: [ 0.495292725000000, 0.118564310000000, 0.915510153333333 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 102 coordinates: [ 0.995292725000000, 0.118564310000000, 0.915510153333333 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 103 coordinates: [ 0.281308335000000, 0.240125950000000, 0.106174990000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 104 coordinates: [ 0.781308335000000, 0.240125950000000, 0.106174990000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 105 coordinates: [ 0.281308335000000, 0.240125950000000, 0.439508323333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 106 coordinates: [ 0.781308335000000, 0.240125950000000, 0.439508323333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 107 coordinates: [ 0.281308335000000, 0.240125950000000, 0.772841656666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 108 coordinates: [ 0.781308335000000, 0.240125950000000, 0.772841656666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 109 coordinates: [ 0.245292740000000, 0.381435690000000, 0.248843530000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 110 coordinates: [ 0.745292740000000, 0.381435690000000, 0.248843530000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 111 coordinates: [ 0.245292740000000, 0.381435690000000, 0.582176863333333 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 112 coordinates: [ 0.745292740000000, 0.381435690000000, 0.582176863333333 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 113 coordinates: [ 0.245292740000000, 0.381435690000000, 0.915510196666667 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 114 coordinates: [ 0.745292740000000, 0.381435690000000, 0.915510196666667 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 115 coordinates: [ 0.243410025000000, 0.000000000000000, 0.080991790000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 116 coordinates: [ 0.743410025000000, 0.000000000000000, 0.080991790000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 117 coordinates: [ 0.243410025000000, 0.000000000000000, 0.414325123333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 118 coordinates: [ 0.743410025000000, 0.000000000000000, 0.414325123333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 119 coordinates: [ 0.243410025000000, 0.000000000000000, 0.747658456666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 120 coordinates: [ 0.743410025000000, 0.000000000000000, 0.747658456666667 ] mass: 35.453000 reduced_to: 85born_effective_charge:- # 1 (Cs) - [ 1.342218990000000, -0.004400860000000, 0.018580080000000 ] - [ -0.005086370000000, 1.337234680000000, -0.004787250000000 ] - [ 0.018584070000000, -0.004167250000000, 1.330114230000000 ]- # 2 (Cs) - [ 1.342218990010173, 0.004400858484604, 0.018580079805514 ] - [ 0.005086371542404, 1.337234679947614, 0.004787250029582 ] - [ 0.018584070250153, 0.004167250002723, 1.330114230042213 ]- # 3 (Cs) - [ 1.342174040000000, -0.000000000000000, -0.009620930000000 ] - [ -0.000000000000000, 1.294030730000000, 0.000000000000000 ] - [ -0.009629680000000, 0.000000000000000, 1.349055960000000 ]- # 4 (Li) - [ 1.023047150000000, -0.012771960000000, -0.017526660000000 ] - [ -0.001117780000000, 1.071039710000000, -0.000885750000000 ] - [ -0.017545200000000, -0.009380010000000, 1.034465940000000 ]- # 5 (Li) - [ 1.023047149644717, 0.012771962650462, -0.017526660931297 ] - [ 0.001117777232840, 1.071039710992055, 0.000885746730793 ] - [ -0.017545200201372, 0.009380013201094, 1.034465939363228 ]- # 6 (Cl) - [ -1.141249180000000, -0.033081620000000, 0.067639250000000 ] - [ -0.034177640000000, -1.103238580000000, -0.025107840000000 ] - [ 0.067698460000000, -0.024078900000000, -1.186097730000000 ]- # 7 (Cl) - [ -1.221321800000000, 0.014183120000000, -0.060592890000000 ] - [ 0.012442670000000, -1.309927390000000, 0.008819090000000 ] - [ -0.060626870000000, 0.010019040000000, -1.181363290000000 ]- # 8 (Cl) - [ -1.141249180037951, 0.033081616067147, 0.067639248231217 ] - [ 0.034177643917623, -1.103238580017017, 0.025107835844575 ] - 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