# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7eb1556a-62c7-4c13-9426-aa52348f6a91/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 CsCuSe4 / P2_12_12_1 (19) / materials id 17095](https://mdr.nims.go.jp/datasets/63d66432-b57c-4a47-bb02-db77b1ffb35e) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.418793500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.701732280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.149913200000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.968703260000000, 0.127789290000000, 0.942921220000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.531296740000000, 0.872210710000000, 0.442921220000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.031296740000000, 0.627789290000000, 0.557078780000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.468703260000000, 0.372210710000000, 0.057078780000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.606492410000000, 0.398038840000000, 0.551807640000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.893507590000000, 0.601961160000000, 0.051807640000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.393507590000000, 0.898038840000000, 0.948192360000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.106492410000000, 0.101961160000000, 0.448192360000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.837957860000000, 0.376797810000000, 0.154376600000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.337957860000000, 0.123202190000000, 0.845623400000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.162042140000000, 0.876797810000000, 0.345623400000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.662042140000000, 0.623202190000000, 0.654376600000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.661522330000000, 0.131716100000000, 0.419710000000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.161522330000000, 0.368283900000000, 0.580290000000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.338477670000000, 0.631716100000000, 0.080290000000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.838477670000000, 0.868283900000000, 0.919710000000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.141947470000000, 0.201675180000000, 0.093118430000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.641947470000000, 0.298324820000000, 0.906881570000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.858052530000000, 0.701675180000000, 0.406881570000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.358052530000000, 0.798324820000000, 0.593118430000000 ] mass: 78.960000 - symbol: Cs # 21 coordinates: [ 0.671302070000000, 0.952827050000000, 0.178041010000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.171302070000000, 0.547172950000000, 0.821958990000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.328697930000000, 0.452827050000000, 0.321958990000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.828697930000000, 0.047172950000000, 0.678041010000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.184542924545842, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114919646780951, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070671811612244 ] # c*unit_cell: lattice: - [ 5.418793500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.701732280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.149913200000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.968703260000000, 0.127789290000000, 0.942921220000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.531296740000000, 0.872210710000000, 0.442921220000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.031296740000000, 0.627789290000000, 0.557078780000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.468703260000000, 0.372210710000000, 0.057078780000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.606492410000000, 0.398038840000000, 0.551807640000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.893507590000000, 0.601961160000000, 0.051807640000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.393507590000000, 0.898038840000000, 0.948192360000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.106492410000000, 0.101961160000000, 0.448192360000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.837957860000000, 0.376797810000000, 0.154376600000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.337957860000000, 0.123202190000000, 0.845623400000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.162042140000000, 0.876797810000000, 0.345623400000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.662042140000000, 0.623202190000000, 0.654376600000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.661522330000000, 0.131716100000000, 0.419710000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.161522330000000, 0.368283900000000, 0.580290000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.338477670000000, 0.631716100000000, 0.080290000000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.838477670000000, 0.868283900000000, 0.919710000000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.141947470000000, 0.201675180000000, 0.093118430000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.641947470000000, 0.298324820000000, 0.906881570000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.858052530000000, 0.701675180000000, 0.406881570000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.358052530000000, 0.798324820000000, 0.593118430000000 ] mass: 78.960000 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.671302070000000, 0.952827050000000, 0.178041010000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.171302070000000, 0.547172950000000, 0.821958990000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.328697930000000, 0.452827050000000, 0.321958990000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.828697930000000, 0.047172950000000, 0.678041010000000 ] mass: 132.905452 reduced_to: 24supercell: lattice: - [ 16.256380499999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.403464560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.149913200000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.322901086666667, 0.063894645000000, 0.942921220000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.656234420000000, 0.063894645000000, 0.942921220000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.989567753333333, 0.063894645000000, 0.942921220000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.322901086666667, 0.563894645000000, 0.942921220000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.656234420000000, 0.563894645000000, 0.942921220000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.989567753333333, 0.563894645000000, 0.942921220000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.177098913333333, 0.436105355000000, 0.442921220000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.510432246666667, 0.436105355000000, 0.442921220000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.843765580000000, 0.436105355000000, 0.442921220000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.177098913333333, 0.936105355000000, 0.442921220000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.510432246666667, 0.936105355000000, 0.442921220000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.843765580000000, 0.936105355000000, 0.442921220000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.010432246666667, 0.313894645000000, 0.557078780000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.343765580000000, 0.313894645000000, 0.557078780000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.677098913333333, 0.313894645000000, 0.557078780000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.010432246666667, 0.813894645000000, 0.557078780000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.343765580000000, 0.813894645000000, 0.557078780000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.677098913333333, 0.813894645000000, 0.557078780000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.156234420000000, 0.186105355000000, 0.057078780000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.489567753333333, 0.186105355000000, 0.057078780000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.822901086666667, 0.186105355000000, 0.057078780000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.156234420000000, 0.686105355000000, 0.057078780000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.489567753333333, 0.686105355000000, 0.057078780000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.822901086666667, 0.686105355000000, 0.057078780000000 ] mass: 63.546000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.202164136666667, 0.199019420000000, 0.551807640000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.535497470000000, 0.199019420000000, 0.551807640000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.868830803333333, 0.199019420000000, 0.551807640000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.202164136666667, 0.699019420000000, 0.551807640000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.535497470000000, 0.699019420000000, 0.551807640000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.868830803333333, 0.699019420000000, 0.551807640000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.297835863333333, 0.300980580000000, 0.051807640000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.631169196666667, 0.300980580000000, 0.051807640000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.964502530000000, 0.300980580000000, 0.051807640000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.297835863333333, 0.800980580000000, 0.051807640000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.631169196666667, 0.800980580000000, 0.051807640000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.964502530000000, 0.800980580000000, 0.051807640000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.131169196666667, 0.449019420000000, 0.948192360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.464502530000000, 0.449019420000000, 0.948192360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.797835863333333, 0.449019420000000, 0.948192360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.131169196666667, 0.949019420000000, 0.948192360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.464502530000000, 0.949019420000000, 0.948192360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.797835863333333, 0.949019420000000, 0.948192360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.035497470000000, 0.050980580000000, 0.448192360000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.368830803333333, 0.050980580000000, 0.448192360000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.702164136666667, 0.050980580000000, 0.448192360000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.035497470000000, 0.550980580000000, 0.448192360000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.368830803333333, 0.550980580000000, 0.448192360000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.702164136666667, 0.550980580000000, 0.448192360000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.279319286666667, 0.188398905000000, 0.154376600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.612652620000000, 0.188398905000000, 0.154376600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.945985953333333, 0.188398905000000, 0.154376600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.279319286666667, 0.688398905000000, 0.154376600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.612652620000000, 0.688398905000000, 0.154376600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.945985953333333, 0.688398905000000, 0.154376600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.112652620000000, 0.061601095000000, 0.845623400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.445985953333333, 0.061601095000000, 0.845623400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.779319286666667, 0.061601095000000, 0.845623400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.112652620000000, 0.561601095000000, 0.845623400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.445985953333333, 0.561601095000000, 0.845623400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.779319286666667, 0.561601095000000, 0.845623400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.054014046666667, 0.438398905000000, 0.345623400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.387347380000000, 0.438398905000000, 0.345623400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.720680713333333, 0.438398905000000, 0.345623400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.054014046666667, 0.938398905000000, 0.345623400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.387347380000000, 0.938398905000000, 0.345623400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.720680713333333, 0.938398905000000, 0.345623400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.220680713333333, 0.311601095000000, 0.654376600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.554014046666667, 0.311601095000000, 0.654376600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.887347380000000, 0.311601095000000, 0.654376600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.220680713333333, 0.811601095000000, 0.654376600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.554014046666667, 0.811601095000000, 0.654376600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.887347380000000, 0.811601095000000, 0.654376600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.220507443333333, 0.065858050000000, 0.419710000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.553840776666667, 0.065858050000000, 0.419710000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.887174110000000, 0.065858050000000, 0.419710000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.220507443333333, 0.565858050000000, 0.419710000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.553840776666667, 0.565858050000000, 0.419710000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.887174110000000, 0.565858050000000, 0.419710000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.053840776666667, 0.184141950000000, 0.580290000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.387174110000000, 0.184141950000000, 0.580290000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.720507443333333, 0.184141950000000, 0.580290000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.053840776666667, 0.684141950000000, 0.580290000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.387174110000000, 0.684141950000000, 0.580290000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.720507443333333, 0.684141950000000, 0.580290000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.112825890000000, 0.315858050000000, 0.080290000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.446159223333333, 0.315858050000000, 0.080290000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.779492556666667, 0.315858050000000, 0.080290000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.112825890000000, 0.815858050000000, 0.080290000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.446159223333333, 0.815858050000000, 0.080290000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.779492556666667, 0.815858050000000, 0.080290000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.279492556666667, 0.434141950000000, 0.919710000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.612825890000000, 0.434141950000000, 0.919710000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.946159223333333, 0.434141950000000, 0.919710000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.279492556666667, 0.934141950000000, 0.919710000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.612825890000000, 0.934141950000000, 0.919710000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.946159223333333, 0.934141950000000, 0.919710000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.047315823333333, 0.100837590000000, 0.093118430000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.380649156666667, 0.100837590000000, 0.093118430000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.713982490000000, 0.100837590000000, 0.093118430000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.047315823333333, 0.600837590000000, 0.093118430000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.380649156666667, 0.600837590000000, 0.093118430000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.713982490000000, 0.600837590000000, 0.093118430000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.213982490000000, 0.149162410000000, 0.906881570000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.547315823333333, 0.149162410000000, 0.906881570000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.880649156666667, 0.149162410000000, 0.906881570000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.213982490000000, 0.649162410000000, 0.906881570000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.547315823333333, 0.649162410000000, 0.906881570000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.880649156666667, 0.649162410000000, 0.906881570000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.286017510000000, 0.350837590000000, 0.406881570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.619350843333333, 0.350837590000000, 0.406881570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.952684176666667, 0.350837590000000, 0.406881570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.286017510000000, 0.850837590000000, 0.406881570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.619350843333333, 0.850837590000000, 0.406881570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.952684176666667, 0.850837590000000, 0.406881570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.119350843333333, 0.399162410000000, 0.593118430000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 116 coordinates: [ 0.452684176666667, 0.399162410000000, 0.593118430000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 117 coordinates: [ 0.786017510000000, 0.399162410000000, 0.593118430000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 118 coordinates: [ 0.119350843333333, 0.899162410000000, 0.593118430000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 119 coordinates: [ 0.452684176666667, 0.899162410000000, 0.593118430000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 120 coordinates: [ 0.786017510000000, 0.899162410000000, 0.593118430000000 ] mass: 78.960000 reduced_to: 115 - symbol: Cs # 121 coordinates: [ 0.223767356666667, 0.476413525000000, 0.178041010000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.557100690000000, 0.476413525000000, 0.178041010000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.890434023333333, 0.476413525000000, 0.178041010000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.223767356666667, 0.976413525000000, 0.178041010000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.557100690000000, 0.976413525000000, 0.178041010000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 126 coordinates: [ 0.890434023333333, 0.976413525000000, 0.178041010000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 127 coordinates: [ 0.057100690000000, 0.273586475000000, 0.821958990000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 128 coordinates: [ 0.390434023333333, 0.273586475000000, 0.821958990000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 129 coordinates: [ 0.723767356666667, 0.273586475000000, 0.821958990000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 130 coordinates: [ 0.057100690000000, 0.773586475000000, 0.821958990000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 131 coordinates: [ 0.390434023333333, 0.773586475000000, 0.821958990000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 132 coordinates: [ 0.723767356666667, 0.773586475000000, 0.821958990000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 133 coordinates: [ 0.109565976666667, 0.226413525000000, 0.321958990000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 134 coordinates: [ 0.442899310000000, 0.226413525000000, 0.321958990000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 135 coordinates: [ 0.776232643333333, 0.226413525000000, 0.321958990000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 136 coordinates: [ 0.109565976666667, 0.726413525000000, 0.321958990000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 137 coordinates: [ 0.442899310000000, 0.726413525000000, 0.321958990000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 138 coordinates: [ 0.776232643333333, 0.726413525000000, 0.321958990000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 139 coordinates: [ 0.276232643333333, 0.023586475000000, 0.678041010000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 140 coordinates: [ 0.609565976666667, 0.023586475000000, 0.678041010000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 141 coordinates: [ 0.942899310000000, 0.023586475000000, 0.678041010000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 142 coordinates: [ 0.276232643333333, 0.523586475000000, 0.678041010000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 143 coordinates: [ 0.609565976666667, 0.523586475000000, 0.678041010000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 144 coordinates: [ 0.942899310000000, 0.523586475000000, 0.678041010000000 ] mass: 132.905452 reduced_to: 139born_effective_charge:- # 1 (Cu) - [ -0.563775850000000, 0.628887030000000, 0.056679370000000 ] - [ 0.225101700000000, 0.238967170000000, 0.403406970000000 ] - [ 0.069433110000000, 0.088190430000000, 0.174061900000000 ]- # 2 (Cu) - [ -0.563775850000000, 0.628887030000000, -0.056679370000000 ] - [ 0.225101700000000, 0.238967170000000, -0.403406970000000 ] - [ -0.069433110000000, -0.088190430000000, 0.174061900000000 ]- # 3 (Cu) - [ -0.563775850000000, -0.628887030000000, 0.056679370000000 ] - [ -0.225101700000000, 0.238967170000000, -0.403406970000000 ] - [ 0.069433110000000, -0.088190430000000, 0.174061900000000 ]- # 4 (Cu) - [ -0.563775850000000, -0.628887030000000, -0.056679370000000 ] - [ -0.225101700000000, 0.238967170000000, 0.403406970000000 ] - [ -0.069433110000000, 0.088190430000000, 0.174061900000000 ]- # 5 (Se) - [ 0.817693890000000, 0.577028320000000, -0.449765070000000 ] - [ 1.430044300000000, 1.953975880000000, 2.153547380000000 ] - [ -0.102226490000000, 1.182838380000000, 0.289249440000000 ]- # 6 (Se) - [ 0.817693890000000, 0.577028320000000, 0.449765070000000 ] - [ 1.430044300000000, 1.953975880000000, -2.153547380000000 ] - [ 0.102226490000000, -1.182838380000000, 0.289249440000000 ]- # 7 (Se) - [ 0.817693890000000, -0.577028320000000, -0.449765070000000 ] - [ -1.430044300000000, 1.953975880000000, -2.153547380000000 ] - [ -0.102226490000000, -1.182838380000000, 0.289249440000000 ]- # 8 (Se) - [ 0.817693890000000, -0.577028320000000, 0.449765070000000 ] - [ -1.430044300000000, 1.953975880000000, 2.153547380000000 ] - [ 0.102226490000000, 1.182838380000000, 0.289249440000000 ]- # 9 (Se) - [ -0.663458880000000, -0.424162940000000, 0.079444030000000 ] - [ -1.003553170000000, -1.236706280000000, 0.590798210000000 ] - [ 0.231669510000000, 0.399206020000000, -0.912854480000000 ]- # 10 (Se) - [ -0.663458880000000, 0.424162940000000, -0.079444030000000 ] - [ 1.003553170000000, -1.236706280000000, 0.590798210000000 ] - [ -0.231669510000000, 0.399206020000000, -0.912854480000000 ]- # 11 (Se) - [ -0.663458880000000, 0.424162940000000, 0.079444030000000 ] - [ 1.003553170000000, -1.236706280000000, -0.590798210000000 ] - [ 0.231669510000000, -0.399206020000000, -0.912854480000000 ]- # 12 (Se) - [ -0.663458880000000, -0.424162940000000, -0.079444030000000 ] - [ -1.003553170000000, -1.236706280000000, -0.590798210000000 ] - [ -0.231669510000000, -0.399206020000000, -0.912854480000000 ]- # 13 (Se) - [ -0.233146300000000, 0.554639170000000, -0.349930560000000 ] - [ 1.352825710000000, -1.674285820000000, -0.428647180000000 ] - [ 0.001998470000000, -0.232355300000000, -0.912135320000000 ]- # 14 (Se) - [ -0.233146300000000, -0.554639170000000, 0.349930560000000 ] - [ -1.352825710000000, -1.674285820000000, -0.428647180000000 ] - [ -0.001998470000000, -0.232355300000000, -0.912135320000000 ]- # 15 (Se) - [ -0.233146300000000, -0.554639170000000, -0.349930560000000 ] - [ -1.352825710000000, -1.674285820000000, 0.428647180000000 ] - [ 0.001998470000000, 0.232355300000000, -0.912135320000000 ]- # 16 (Se) - [ -0.233146300000000, 0.554639170000000, 0.349930560000000 ] - [ 1.352825710000000, -1.674285820000000, 0.428647180000000 ] - [ -0.001998470000000, 0.232355300000000, -0.912135320000000 ]- # 17 (Se) - [ -0.519348490000000, -0.261640220000000, -0.119388990000000 ] - [ 0.154818730000000, -0.748157110000000, 0.399813430000000 ] - [ -0.361505600000000, 0.367764350000000, -0.403645770000000 ]- # 18 (Se) - [ -0.519348490000000, 0.261640220000000, 0.119388990000000 ] - [ -0.154818730000000, -0.748157110000000, 0.399813430000000 ] - [ 0.361505600000000, 0.367764350000000, -0.403645770000000 ]- # 19 (Se) - [ -0.519348490000000, 0.261640220000000, -0.119388990000000 ] - [ -0.154818730000000, -0.748157110000000, -0.399813430000000 ] - [ -0.361505600000000, -0.367764350000000, -0.403645770000000 ]- # 20 (Se) - [ -0.519348490000000, -0.261640220000000, 0.119388990000000 ] - [ 0.154818730000000, -0.748157110000000, -0.399813430000000 ] - [ 0.361505600000000, -0.367764350000000, -0.403645770000000 ]- # 21 (Cs) - [ 1.162035620000000, 0.038749860000000, 0.077936350000000 ] - [ 0.068556860000000, 1.466206170000000, 0.144563630000000 ] - [ 0.013912940000000, -0.144506400000000, 1.765324230000000 ]- # 22 (Cs) - [ 1.162035620000000, -0.038749860000000, -0.077936350000000 ] - [ -0.068556860000000, 1.466206170000000, 0.144563630000000 ] - [ -0.013912940000000, -0.144506400000000, 1.765324230000000 ]- # 23 (Cs) - [ 1.162035620000000, -0.038749860000000, 0.077936350000000 ] - [ -0.068556860000000, 1.466206170000000, -0.144563630000000 ] - [ 0.013912940000000, 0.144506400000000, 1.765324230000000 ]- # 24 (Cs) - [ 1.162035620000000, 0.038749860000000, -0.077936350000000 ] - [ 0.068556860000000, 1.466206170000000, -0.144563630000000 ] - [ -0.013912940000000, 0.144506400000000, 1.765324230000000 ]dielectric_constant: - [ 15.363492740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.392096750000000, 0.000000000000000 ] - 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