# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3a9e024-17b7-432b-8414-9e3e691a13c2/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 PrCuSe2 / P2_1/c (14) / materials id 11792](https://mdr.nims.go.jp/datasets/6f67cf52-1078-4565-b1d1-897b11411489) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.607288110000000, 0.000000000000000, 0.010119730000000 ] # a - [ 0.000000000000000, 7.448129120000000, 0.000000000000000 ] # b - [ -0.806293900000000, 0.000000000000000, 7.081037610000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.060277510000000, 0.163166640000000, 0.546313880000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.939722490000000, 0.836833360000000, 0.453686120000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.060277510000000, 0.336833360000000, 0.046313880000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.939722490000000, 0.663166640000000, 0.953686120000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.411806670000000, 0.278567690000000, 0.001169930000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.411806670000000, 0.221432310000000, 0.501169930000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.588193330000000, 0.778567690000000, 0.498830070000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.588193330000000, 0.721432310000000, 0.998830070000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.896166440000000, 0.392740380000000, 0.722939850000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.103833560000000, 0.892740380000000, 0.777060150000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.103833560000000, 0.607259620000000, 0.277060150000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.896166440000000, 0.107259620000000, 0.222939850000000 ] mass: 78.960000 - symbol: Pr # 13 coordinates: [ 0.691337980000000, 0.453083300000000, 0.300702710000000 ] mass: 140.907650 - symbol: Pr # 14 coordinates: [ 0.308662020000000, 0.953083300000000, 0.199297290000000 ] mass: 140.907650 - symbol: Pr # 15 coordinates: [ 0.308662020000000, 0.546916700000000, 0.699297290000000 ] mass: 140.907650 - symbol: Pr # 16 coordinates: [ 0.691337980000000, 0.046916700000000, 0.800702710000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.151321633853636, 0.000000000000000, 0.017230484716239 ] # a* - [ 0.000000000000000, 0.134261904417683, 0.000000000000000 ] # b* - [ -0.000216258430205, 0.000000000000000, 0.141197616396632 ] # c*unit_cell: lattice: - [ 6.607288110000000, 0.000000000000000, 0.010119730000000 ] # a - [ 0.000000000000000, 7.448129120000000, 0.000000000000000 ] # b - [ -0.806293900000000, 0.000000000000000, 7.081037610000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.060277510000000, 0.163166640000000, 0.546313880000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.939722490000000, 0.836833360000000, 0.453686120000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.060277510000000, 0.336833360000000, 0.046313880000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.939722490000000, 0.663166640000000, 0.953686120000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.411806670000000, 0.278567690000000, 0.001169930000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.411806670000000, 0.221432310000000, 0.501169930000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.588193330000000, 0.778567690000000, 0.498830070000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.588193330000000, 0.721432310000000, 0.998830070000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.896166440000000, 0.392740380000000, 0.722939850000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.103833560000000, 0.892740380000000, 0.777060150000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.103833560000000, 0.607259620000000, 0.277060150000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.896166440000000, 0.107259620000000, 0.222939850000000 ] mass: 78.960000 reduced_to: 12 - symbol: Pr # 13 coordinates: [ 0.691337980000000, 0.453083300000000, 0.300702710000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.308662020000000, 0.953083300000000, 0.199297290000000 ] mass: 140.907650 reduced_to: 14 - symbol: Pr # 15 coordinates: [ 0.308662020000000, 0.546916700000000, 0.699297290000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 16 coordinates: [ 0.691337980000000, 0.046916700000000, 0.800702710000000 ] mass: 140.907650 reduced_to: 16supercell: lattice: - [ 13.214576220000000, 0.000000000000000, 0.020239460000000 ] # a - [ 0.000000000000000, 14.896258240000000, 0.000000000000000 ] # b - [ -1.612587800000000, 0.000000000000000, 14.162075220000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.030138755000000, 0.081583320000000, 0.273156940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.530138755000000, 0.081583320000000, 0.273156940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.030138755000000, 0.581583320000000, 0.273156940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.530138755000000, 0.581583320000000, 0.273156940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.030138755000000, 0.081583320000000, 0.773156940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.530138755000000, 0.081583320000000, 0.773156940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.030138755000000, 0.581583320000000, 0.773156940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.530138755000000, 0.581583320000000, 0.773156940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.469861245000000, 0.418416680000000, 0.226843060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.969861245000000, 0.418416680000000, 0.226843060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.469861245000000, 0.918416680000000, 0.226843060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.969861245000000, 0.918416680000000, 0.226843060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.469861245000000, 0.418416680000000, 0.726843060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.969861245000000, 0.418416680000000, 0.726843060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.469861245000000, 0.918416680000000, 0.726843060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.969861245000000, 0.918416680000000, 0.726843060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.030138755000000, 0.168416680000000, 0.023156940000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.530138755000000, 0.168416680000000, 0.023156940000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.030138755000000, 0.668416680000000, 0.023156940000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.530138755000000, 0.668416680000000, 0.023156940000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.030138755000000, 0.168416680000000, 0.523156940000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.530138755000000, 0.168416680000000, 0.523156940000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.030138755000000, 0.668416680000000, 0.523156940000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.530138755000000, 0.668416680000000, 0.523156940000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.469861245000000, 0.331583320000000, 0.476843060000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.969861245000000, 0.331583320000000, 0.476843060000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.469861245000000, 0.831583320000000, 0.476843060000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.969861245000000, 0.831583320000000, 0.476843060000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.469861245000000, 0.331583320000000, 0.976843060000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.969861245000000, 0.331583320000000, 0.976843060000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.469861245000000, 0.831583320000000, 0.976843060000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.969861245000000, 0.831583320000000, 0.976843060000000 ] mass: 63.546000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.205903335000000, 0.139283845000000, 0.000584965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.705903335000000, 0.139283845000000, 0.000584965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.205903335000000, 0.639283845000000, 0.000584965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.705903335000000, 0.639283845000000, 0.000584965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.205903335000000, 0.139283845000000, 0.500584965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.705903335000000, 0.139283845000000, 0.500584965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.205903335000000, 0.639283845000000, 0.500584965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.705903335000000, 0.639283845000000, 0.500584965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.205903335000000, 0.110716155000000, 0.250584965000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.705903335000000, 0.110716155000000, 0.250584965000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.205903335000000, 0.610716155000000, 0.250584965000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.705903335000000, 0.610716155000000, 0.250584965000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.205903335000000, 0.110716155000000, 0.750584965000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.705903335000000, 0.110716155000000, 0.750584965000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.205903335000000, 0.610716155000000, 0.750584965000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.705903335000000, 0.610716155000000, 0.750584965000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.294096665000000, 0.389283845000000, 0.249415035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.794096665000000, 0.389283845000000, 0.249415035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.294096665000000, 0.889283845000000, 0.249415035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.794096665000000, 0.889283845000000, 0.249415035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.294096665000000, 0.389283845000000, 0.749415035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.794096665000000, 0.389283845000000, 0.749415035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.294096665000000, 0.889283845000000, 0.749415035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.794096665000000, 0.889283845000000, 0.749415035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.294096665000000, 0.360716155000000, 0.499415035000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.794096665000000, 0.360716155000000, 0.499415035000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.294096665000000, 0.860716155000000, 0.499415035000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.794096665000000, 0.860716155000000, 0.499415035000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.294096665000000, 0.360716155000000, 0.999415035000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.794096665000000, 0.360716155000000, 0.999415035000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.294096665000000, 0.860716155000000, 0.999415035000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.794096665000000, 0.860716155000000, 0.999415035000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.448083220000000, 0.196370190000000, 0.361469925000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.948083220000000, 0.196370190000000, 0.361469925000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.448083220000000, 0.696370190000000, 0.361469925000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.948083220000000, 0.696370190000000, 0.361469925000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.448083220000000, 0.196370190000000, 0.861469925000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.948083220000000, 0.196370190000000, 0.861469925000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.448083220000000, 0.696370190000000, 0.861469925000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.948083220000000, 0.696370190000000, 0.861469925000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.051916780000000, 0.446370190000000, 0.388530075000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.551916780000000, 0.446370190000000, 0.388530075000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.051916780000000, 0.946370190000000, 0.388530075000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.551916780000000, 0.946370190000000, 0.388530075000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.051916780000000, 0.446370190000000, 0.888530075000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.551916780000000, 0.446370190000000, 0.888530075000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.051916780000000, 0.946370190000000, 0.888530075000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.551916780000000, 0.946370190000000, 0.888530075000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.051916780000000, 0.303629810000000, 0.138530075000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.551916780000000, 0.303629810000000, 0.138530075000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.051916780000000, 0.803629810000000, 0.138530075000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.551916780000000, 0.803629810000000, 0.138530075000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.051916780000000, 0.303629810000000, 0.638530075000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.551916780000000, 0.303629810000000, 0.638530075000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.051916780000000, 0.803629810000000, 0.638530075000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.551916780000000, 0.803629810000000, 0.638530075000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.448083220000000, 0.053629810000000, 0.111469925000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.948083220000000, 0.053629810000000, 0.111469925000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.448083220000000, 0.553629810000000, 0.111469925000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.948083220000000, 0.553629810000000, 0.111469925000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.448083220000000, 0.053629810000000, 0.611469925000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.948083220000000, 0.053629810000000, 0.611469925000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.448083220000000, 0.553629810000000, 0.611469925000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.948083220000000, 0.553629810000000, 0.611469925000000 ] mass: 78.960000 reduced_to: 89 - symbol: Pr # 97 coordinates: [ 0.345668990000000, 0.226541650000000, 0.150351355000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 98 coordinates: [ 0.845668990000000, 0.226541650000000, 0.150351355000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 99 coordinates: [ 0.345668990000000, 0.726541650000000, 0.150351355000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 100 coordinates: [ 0.845668990000000, 0.726541650000000, 0.150351355000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 101 coordinates: [ 0.345668990000000, 0.226541650000000, 0.650351355000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 102 coordinates: [ 0.845668990000000, 0.226541650000000, 0.650351355000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 103 coordinates: [ 0.345668990000000, 0.726541650000000, 0.650351355000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 104 coordinates: [ 0.845668990000000, 0.726541650000000, 0.650351355000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 105 coordinates: [ 0.154331010000000, 0.476541650000000, 0.099648645000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 106 coordinates: [ 0.654331010000000, 0.476541650000000, 0.099648645000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 107 coordinates: [ 0.154331010000000, 0.976541650000000, 0.099648645000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 108 coordinates: [ 0.654331010000000, 0.976541650000000, 0.099648645000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 109 coordinates: [ 0.154331010000000, 0.476541650000000, 0.599648645000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 110 coordinates: [ 0.654331010000000, 0.476541650000000, 0.599648645000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 111 coordinates: [ 0.154331010000000, 0.976541650000000, 0.599648645000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 112 coordinates: [ 0.654331010000000, 0.976541650000000, 0.599648645000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 113 coordinates: [ 0.154331010000000, 0.273458350000000, 0.349648645000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 114 coordinates: [ 0.654331010000000, 0.273458350000000, 0.349648645000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 115 coordinates: [ 0.154331010000000, 0.773458350000000, 0.349648645000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 116 coordinates: [ 0.654331010000000, 0.773458350000000, 0.349648645000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 117 coordinates: [ 0.154331010000000, 0.273458350000000, 0.849648645000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 118 coordinates: [ 0.654331010000000, 0.273458350000000, 0.849648645000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 119 coordinates: [ 0.154331010000000, 0.773458350000000, 0.849648645000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 120 coordinates: [ 0.654331010000000, 0.773458350000000, 0.849648645000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 121 coordinates: [ 0.345668990000000, 0.023458350000000, 0.400351355000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 122 coordinates: [ 0.845668990000000, 0.023458350000000, 0.400351355000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 123 coordinates: [ 0.345668990000000, 0.523458350000000, 0.400351355000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 124 coordinates: [ 0.845668990000000, 0.523458350000000, 0.400351355000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 125 coordinates: [ 0.345668990000000, 0.023458350000000, 0.900351355000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 126 coordinates: [ 0.845668990000000, 0.023458350000000, 0.900351355000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 127 coordinates: [ 0.345668990000000, 0.523458350000000, 0.900351355000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 128 coordinates: [ 0.845668990000000, 0.523458350000000, 0.900351355000000 ] mass: 140.907650 reduced_to: 121born_effective_charge:- # 1 (Cu) - [ 0.564067640000000, -0.083987290000000, 0.168635780000000 ] - [ -0.115501880000000, 0.934347960000000, -0.188970850000000 ] - [ 0.050499210000000, -0.161503600000000, 1.202176350000000 ]- # 2 (Cu) - [ 0.564067640000000, -0.083987290000000, 0.168635780000000 ] - [ -0.115501880000000, 0.934347960000000, -0.188970850000000 ] - [ 0.050499210000000, -0.161503600000000, 1.202176350000000 ]- # 3 (Cu) - [ 0.564067640000000, 0.083987290000000, 0.168635780000000 ] - [ 0.115501880000000, 0.934347960000000, 0.188970850000000 ] - [ 0.050499210000000, 0.161503600000000, 1.202176350000000 ]- # 4 (Cu) - [ 0.564067640000000, 0.083987290000000, 0.168635780000000 ] - [ 0.115501880000000, 0.934347960000000, 0.188970850000000 ] - [ 0.050499210000000, 0.161503600000000, 1.202176350000000 ]- # 5 (Se) - [ -2.526524400000000, 0.124478730000000, 0.284282620000000 ] - [ 0.144902640000000, -3.187098240000000, 0.255081440000000 ] - [ -0.124750100000000, 0.350287820000000, -2.204174220000000 ]- # 6 (Se) - [ -2.526524400000000, -0.124478730000000, 0.284282620000000 ] - [ -0.144902640000000, -3.187098240000000, -0.255081440000000 ] - [ -0.124750100000000, -0.350287820000000, -2.204174220000000 ]- # 7 (Se) - [ -2.526524400000000, -0.124478730000000, 0.284282620000000 ] - [ -0.144902640000000, -3.187098240000000, -0.255081440000000 ] - [ -0.124750100000000, -0.350287820000000, -2.204174220000000 ]- # 8 (Se) - [ -2.526524400000000, 0.124478730000000, 0.284282620000000 ] - [ 0.144902640000000, -3.187098240000000, 0.255081440000000 ] - [ -0.124750100000000, 0.350287820000000, -2.204174220000000 ]- # 9 (Se) - [ -2.219315030000000, -0.471089700000000, -0.480430990000000 ] - [ -0.506241080000000, -2.777725320000000, 0.057300230000000 ] - [ -0.064181000000000, 0.165435670000000, -3.060253850000000 ]- # 10 (Se) - [ -2.219315030000000, 0.471089700000000, -0.480430990000000 ] - [ 0.506241080000000, -2.777725320000000, -0.057300230000000 ] - [ -0.064181000000000, -0.165435670000000, -3.060253850000000 ]- # 11 (Se) - [ -2.219315030000000, -0.471089700000000, -0.480430990000000 ] - [ -0.506241080000000, -2.777725320000000, 0.057300230000000 ] - [ -0.064181000000000, 0.165435670000000, -3.060253850000000 ]- # 12 (Se) - [ -2.219315030000000, 0.471089700000000, -0.480430990000000 ] - [ 0.506241080000000, -2.777725320000000, -0.057300230000000 ] - [ -0.064181000000000, -0.165435670000000, -3.060253850000000 ]- # 13 (Pr) - [ 4.181771780000000, 0.103160240000000, 0.027512590000000 ] - [ 0.201498680000000, 5.030475590000000, -0.085766420000000 ] - [ 0.138431890000000, -0.330055880000000, 4.062251730000000 ]- # 14 (Pr) - [ 4.181771780000000, -0.103160240000000, 0.027512590000000 ] - [ -0.201498680000000, 5.030475590000000, 0.085766420000000 ] - [ 0.138431890000000, 0.330055880000000, 4.062251730000000 ]- # 15 (Pr) - [ 4.181771780000000, 0.103160240000000, 0.027512590000000 ] - [ 0.201498680000000, 5.030475590000000, -0.085766420000000 ] - [ 0.138431890000000, -0.330055880000000, 4.062251730000000 ]- # 16 (Pr) - [ 4.181771780000000, -0.103160240000000, 0.027512590000000 ] - [ -0.201498680000000, 5.030475590000000, 0.085766420000000 ] - [ 0.138431890000000, 0.330055880000000, 4.062251730000000 ]dielectric_constant: - [ 12.104328410000001, 0.000000000000000, 1.804423320000000 ] - [ 0.000000000000000, 15.145516349999999, 0.000000000000000 ] - [ 1.804438300000000, 0.000000000000000, 15.422539450000000 ]displacements:- atom: 1 displacement: [ 0.0099999882710104, 0.0000000000000000, 0.0000153159934335 ] forces: - [ -0.0445502800000000, 0.0022966300000000, 0.0066148400000000 ] - [ 0.0020300000000000, 0.0030624200000000, 0.0012587700000000 ] - [ 0.0020805400000000, 0.0030428900000000, 0.0013030500000000 ] - [ 0.0020553300000000, 0.0031228400000000, 0.0012288900000000 ] - [ 0.0020530100000000, 0.0031052900000000, 0.0012943300000000 ] - [ 0.0020990300000000, 0.0031343900000000, 0.0012624900000000 ] - [ 0.0020237000000000, 0.0031416900000000, 0.0012200000000000 ] - [ 0.0020550800000000, 0.0031455800000000, 0.0012285600000000 ] - [ -0.0020847400000000, -0.0031261100000000, -0.0012367700000000 ] - [ -0.0020167100000000, -0.0031275500000000, -0.0011562400000000 ] - [ -0.0020213800000000, -0.0031197500000000, -0.0011889500000000 ] - [ -0.0009589000000000, -0.0004092400000000, -0.0012185000000000 ] - [ -0.0020876800000000, -0.0031132000000000, -0.0012422100000000 ] - 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