# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d0ee089-554a-41ee-a612-b9d3aa79cc38/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 Cs2Se5 / P2_12_12_1 (19) / materials id 541055](https://mdr.nims.go.jp/datasets/856f8a82-a103-40af-b739-4a1328986d61) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.857046360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.467790880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.586032110000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.604835790000000, 0.917157920000000, 0.009879290000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.104835790000000, 0.582842080000000, 0.990120710000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.395164210000000, 0.417157920000000, 0.490120710000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.895164210000000, 0.082842080000000, 0.509879290000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.086667280000000, 0.754950140000000, 0.338352530000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.586667280000000, 0.745049860000000, 0.661647470000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.913332720000000, 0.254950140000000, 0.161647470000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.413332720000000, 0.245049860000000, 0.838352530000000 ] mass: 132.905452 - symbol: Se # 9 coordinates: [ 0.596159830000000, 0.422773890000000, 0.018337420000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.096159830000000, 0.077226110000000, 0.981662580000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.403840170000000, 0.922773890000000, 0.481662580000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.903840170000000, 0.577226110000000, 0.518337420000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.427499280000000, 0.385982230000000, 0.126611660000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.927499280000000, 0.114017770000000, 0.873388340000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.572500720000000, 0.885982230000000, 0.373388340000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.072500720000000, 0.614017770000000, 0.626611660000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.464525890000000, 0.651412270000000, 0.196948850000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.964525890000000, 0.848587730000000, 0.803051150000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.535474110000000, 0.151412270000000, 0.303051150000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.035474110000000, 0.348587730000000, 0.696948850000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.232077530000000, 0.860443970000000, 0.147858440000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.732077530000000, 0.639556030000000, 0.852141560000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.767922470000000, 0.360443970000000, 0.352141560000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.267922470000000, 0.139556030000000, 0.647858440000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.908395250000000, 0.755551970000000, 0.161712620000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.408395250000000, 0.744448030000000, 0.838287380000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.091604750000000, 0.255551970000000, 0.338287380000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.591604750000000, 0.244448030000000, 0.661712620000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.145835385601797, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133908409604528, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.053803845494379 ] # c*unit_cell: lattice: - [ 6.857046360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.467790880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.586032110000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.604835790000000, 0.917157920000000, 0.009879290000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.104835790000000, 0.582842080000000, 0.990120710000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.395164210000000, 0.417157920000000, 0.490120710000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.895164210000000, 0.082842080000000, 0.509879290000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.086667280000000, 0.754950140000000, 0.338352530000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.586667280000000, 0.745049860000000, 0.661647470000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.913332720000000, 0.254950140000000, 0.161647470000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.413332720000000, 0.245049860000000, 0.838352530000000 ] mass: 132.905452 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.596159830000000, 0.422773890000000, 0.018337420000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.096159830000000, 0.077226110000000, 0.981662580000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.403840170000000, 0.922773890000000, 0.481662580000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.903840170000000, 0.577226110000000, 0.518337420000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.427499280000000, 0.385982230000000, 0.126611660000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.927499280000000, 0.114017770000000, 0.873388340000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.572500720000000, 0.885982230000000, 0.373388340000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.072500720000000, 0.614017770000000, 0.626611660000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.464525890000000, 0.651412270000000, 0.196948850000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.964525890000000, 0.848587730000000, 0.803051150000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.535474110000000, 0.151412270000000, 0.303051150000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.035474110000000, 0.348587730000000, 0.696948850000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.232077530000000, 0.860443970000000, 0.147858440000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.732077530000000, 0.639556030000000, 0.852141560000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.767922470000000, 0.360443970000000, 0.352141560000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.267922470000000, 0.139556030000000, 0.647858440000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.908395250000000, 0.755551970000000, 0.161712620000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.408395250000000, 0.744448030000000, 0.838287380000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.091604750000000, 0.255551970000000, 0.338287380000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.591604750000000, 0.244448030000000, 0.661712620000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 13.714092720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.935581760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.586032110000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.302417895000000, 0.458578960000000, 0.009879290000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.802417895000000, 0.458578960000000, 0.009879290000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.302417895000000, 0.958578960000000, 0.009879290000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.802417895000000, 0.958578960000000, 0.009879290000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.052417895000000, 0.291421040000000, 0.990120710000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.552417895000000, 0.291421040000000, 0.990120710000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.052417895000000, 0.791421040000000, 0.990120710000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.552417895000000, 0.791421040000000, 0.990120710000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.197582105000000, 0.208578960000000, 0.490120710000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.697582105000000, 0.208578960000000, 0.490120710000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.197582105000000, 0.708578960000000, 0.490120710000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.697582105000000, 0.708578960000000, 0.490120710000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.447582105000000, 0.041421040000000, 0.509879290000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.947582105000000, 0.041421040000000, 0.509879290000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.447582105000000, 0.541421040000000, 0.509879290000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.947582105000000, 0.541421040000000, 0.509879290000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.043333640000000, 0.377475070000000, 0.338352530000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.543333640000000, 0.377475070000000, 0.338352530000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.043333640000000, 0.877475070000000, 0.338352530000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.543333640000000, 0.877475070000000, 0.338352530000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.293333640000000, 0.372524930000000, 0.661647470000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.793333640000000, 0.372524930000000, 0.661647470000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.293333640000000, 0.872524930000000, 0.661647470000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.793333640000000, 0.872524930000000, 0.661647470000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.456666360000000, 0.127475070000000, 0.161647470000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.956666360000000, 0.127475070000000, 0.161647470000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.456666360000000, 0.627475070000000, 0.161647470000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.956666360000000, 0.627475070000000, 0.161647470000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.206666360000000, 0.122524930000000, 0.838352530000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.706666360000000, 0.122524930000000, 0.838352530000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.206666360000000, 0.622524930000000, 0.838352530000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.706666360000000, 0.622524930000000, 0.838352530000000 ] mass: 132.905452 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.298079915000000, 0.211386945000000, 0.018337420000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.798079915000000, 0.211386945000000, 0.018337420000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.298079915000000, 0.711386945000000, 0.018337420000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.798079915000000, 0.711386945000000, 0.018337420000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.048079915000000, 0.038613055000000, 0.981662580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.548079915000000, 0.038613055000000, 0.981662580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.048079915000000, 0.538613055000000, 0.981662580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.548079915000000, 0.538613055000000, 0.981662580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.201920085000000, 0.461386945000000, 0.481662580000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.701920085000000, 0.461386945000000, 0.481662580000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.201920085000000, 0.961386945000000, 0.481662580000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.701920085000000, 0.961386945000000, 0.481662580000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.451920085000000, 0.288613055000000, 0.518337420000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.951920085000000, 0.288613055000000, 0.518337420000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.451920085000000, 0.788613055000000, 0.518337420000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.951920085000000, 0.788613055000000, 0.518337420000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.213749640000000, 0.192991115000000, 0.126611660000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.713749640000000, 0.192991115000000, 0.126611660000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.213749640000000, 0.692991115000000, 0.126611660000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.713749640000000, 0.692991115000000, 0.126611660000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.463749640000000, 0.057008885000000, 0.873388340000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.963749640000000, 0.057008885000000, 0.873388340000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.463749640000000, 0.557008885000000, 0.873388340000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.963749640000000, 0.557008885000000, 0.873388340000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.286250360000000, 0.442991115000000, 0.373388340000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.786250360000000, 0.442991115000000, 0.373388340000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.286250360000000, 0.942991115000000, 0.373388340000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.786250360000000, 0.942991115000000, 0.373388340000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.036250360000000, 0.307008885000000, 0.626611660000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.536250360000000, 0.307008885000000, 0.626611660000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.036250360000000, 0.807008885000000, 0.626611660000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.536250360000000, 0.807008885000000, 0.626611660000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.232262945000000, 0.325706135000000, 0.196948850000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.732262945000000, 0.325706135000000, 0.196948850000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.232262945000000, 0.825706135000000, 0.196948850000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.732262945000000, 0.825706135000000, 0.196948850000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.482262945000000, 0.424293865000000, 0.803051150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.982262945000000, 0.424293865000000, 0.803051150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.482262945000000, 0.924293865000000, 0.803051150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.982262945000000, 0.924293865000000, 0.803051150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.267737055000000, 0.075706135000000, 0.303051150000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.767737055000000, 0.075706135000000, 0.303051150000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.267737055000000, 0.575706135000000, 0.303051150000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.767737055000000, 0.575706135000000, 0.303051150000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.017737055000000, 0.174293865000000, 0.696948850000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.517737055000000, 0.174293865000000, 0.696948850000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.017737055000000, 0.674293865000000, 0.696948850000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.517737055000000, 0.674293865000000, 0.696948850000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.116038765000000, 0.430221985000000, 0.147858440000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.616038765000000, 0.430221985000000, 0.147858440000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.116038765000000, 0.930221985000000, 0.147858440000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.616038765000000, 0.930221985000000, 0.147858440000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.366038765000000, 0.319778015000000, 0.852141560000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.866038765000000, 0.319778015000000, 0.852141560000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.366038765000000, 0.819778015000000, 0.852141560000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.866038765000000, 0.819778015000000, 0.852141560000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.383961235000000, 0.180221985000000, 0.352141560000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.883961235000000, 0.180221985000000, 0.352141560000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.383961235000000, 0.680221985000000, 0.352141560000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.883961235000000, 0.680221985000000, 0.352141560000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.133961235000000, 0.069778015000000, 0.647858440000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.633961235000000, 0.069778015000000, 0.647858440000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.133961235000000, 0.569778015000000, 0.647858440000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.633961235000000, 0.569778015000000, 0.647858440000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.454197625000000, 0.377775985000000, 0.161712620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.954197625000000, 0.377775985000000, 0.161712620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.454197625000000, 0.877775985000000, 0.161712620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.954197625000000, 0.877775985000000, 0.161712620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.204197625000000, 0.372224015000000, 0.838287380000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.704197625000000, 0.372224015000000, 0.838287380000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.204197625000000, 0.872224015000000, 0.838287380000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.704197625000000, 0.872224015000000, 0.838287380000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.045802375000000, 0.127775985000000, 0.338287380000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.545802375000000, 0.127775985000000, 0.338287380000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.045802375000000, 0.627775985000000, 0.338287380000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.545802375000000, 0.627775985000000, 0.338287380000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.295802375000000, 0.122224015000000, 0.661712620000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.795802375000000, 0.122224015000000, 0.661712620000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.295802375000000, 0.622224015000000, 0.661712620000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.795802375000000, 0.622224015000000, 0.661712620000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.380882530000000, -0.027700320000000, -0.019230520000000 ] - [ 0.030208740000000, 1.217603360000000, -0.123848860000000 ] - [ 0.003042630000000, -0.071473980000000, 1.319686550000000 ]- # 2 (Cs) - [ 1.380882530000000, 0.027700320000000, 0.019230520000000 ] - [ -0.030208740000000, 1.217603360000000, -0.123848860000000 ] - [ -0.003042630000000, -0.071473980000000, 1.319686550000000 ]- # 3 (Cs) - [ 1.380882530000000, 0.027700320000000, -0.019230520000000 ] - [ -0.030208740000000, 1.217603360000000, 0.123848860000000 ] - [ 0.003042630000000, 0.071473980000000, 1.319686550000000 ]- # 4 (Cs) - [ 1.380882530000000, -0.027700320000000, 0.019230520000000 ] - [ 0.030208740000000, 1.217603360000000, 0.123848860000000 ] - [ -0.003042630000000, 0.071473980000000, 1.319686550000000 ]- # 5 (Cs) - [ 1.257712820000000, 0.168283370000000, 0.076103390000000 ] - [ 0.205942480000000, 1.418216070000000, 0.208591630000000 ] - [ -0.120750230000000, 0.006559940000000, 1.424997250000000 ]- # 6 (Cs) - [ 1.257712820000000, -0.168283370000000, -0.076103390000000 ] - [ -0.205942480000000, 1.418216070000000, 0.208591630000000 ] - [ 0.120750230000000, 0.006559940000000, 1.424997250000000 ]- # 7 (Cs) - [ 1.257712820000000, -0.168283370000000, 0.076103390000000 ] - [ -0.205942480000000, 1.418216070000000, -0.208591630000000 ] - [ -0.120750230000000, -0.006559940000000, 1.424997250000000 ]- # 8 (Cs) - [ 1.257712820000000, 0.168283370000000, -0.076103390000000 ] - [ 0.205942480000000, 1.418216070000000, -0.208591630000000 ] - [ 0.120750230000000, -0.006559940000000, 1.424997250000000 ]- # 9 (Se) - [ -1.150116950000000, -0.075554500000000, 0.417991000000000 ] - [ 0.282449720000000, -0.730469650000000, -0.717892670000000 ] - [ 0.428251260000000, -0.055370010000000, -1.829361170000000 ]- # 10 (Se) - [ -1.150116950000000, 0.075554500000000, -0.417991000000000 ] - [ -0.282449720000000, -0.730469650000000, -0.717892670000000 ] - [ -0.428251260000000, -0.055370010000000, -1.829361170000000 ]- # 11 (Se) - [ -1.150116950000000, 0.075554500000000, 0.417991000000000 ] - [ -0.282449720000000, -0.730469650000000, 0.717892670000000 ] - [ 0.428251260000000, 0.055370010000000, -1.829361170000000 ]- # 12 (Se) - [ -1.150116950000000, -0.075554500000000, -0.417991000000000 ] - [ 0.282449720000000, -0.730469650000000, 0.717892670000000 ] - [ -0.428251260000000, 0.055370010000000, -1.829361170000000 ]- # 13 (Se) - [ -0.230671410000000, 0.259922840000000, -0.426090210000000 ] - [ -0.266069220000000, -0.878270430000000, 0.420436350000000 ] - [ -0.462608620000000, 0.103416990000000, 0.729007470000000 ]- # 14 (Se) - [ -0.230671410000000, -0.259922840000000, 0.426090210000000 ] - [ 0.266069220000000, -0.878270430000000, 0.420436350000000 ] - [ 0.462608620000000, 0.103416990000000, 0.729007470000000 ]- # 15 (Se) - [ -0.230671410000000, -0.259922840000000, -0.426090210000000 ] - [ 0.266069220000000, -0.878270430000000, -0.420436350000000 ] - [ -0.462608620000000, -0.103416990000000, 0.729007470000000 ]- # 16 (Se) - [ -0.230671410000000, 0.259922840000000, 0.426090210000000 ] - [ -0.266069220000000, -0.878270430000000, -0.420436350000000 ] - [ 0.462608620000000, -0.103416990000000, 0.729007470000000 ]- # 17 (Se) - [ -0.484315480000000, -0.376310860000000, 0.183077620000000 ] - [ -0.590009050000000, 1.016817840000000, 0.267089510000000 ] - [ 0.063362650000000, 0.032173680000000, -0.287060240000000 ]- # 18 (Se) - [ -0.484315480000000, 0.376310860000000, -0.183077620000000 ] - [ 0.590009050000000, 1.016817840000000, 0.267089510000000 ] - [ -0.063362650000000, 0.032173680000000, -0.287060240000000 ]- # 19 (Se) - [ -0.484315480000000, 0.376310860000000, 0.183077620000000 ] - [ 0.590009050000000, 1.016817840000000, -0.267089510000000 ] - [ 0.063362650000000, -0.032173680000000, -0.287060240000000 ]- # 20 (Se) - [ -0.484315480000000, -0.376310860000000, -0.183077620000000 ] - [ -0.590009050000000, 1.016817840000000, -0.267089510000000 ] - [ -0.063362650000000, -0.032173680000000, -0.287060240000000 ]- # 21 (Se) - [ -0.304252330000000, -0.079775750000000, 0.166657150000000 ] - [ -0.051519290000000, -1.113377600000000, 0.268573630000000 ] - [ 0.163157530000000, 0.105455220000000, -0.220905790000000 ]- # 22 (Se) - [ -0.304252330000000, 0.079775750000000, -0.166657150000000 ] - [ 0.051519290000000, -1.113377600000000, 0.268573630000000 ] - [ -0.163157530000000, 0.105455220000000, -0.220905790000000 ]- # 23 (Se) - [ -0.304252330000000, 0.079775750000000, 0.166657150000000 ] - [ 0.051519290000000, -1.113377600000000, -0.268573630000000 ] - [ 0.163157530000000, -0.105455220000000, -0.220905790000000 ]- # 24 (Se) - [ -0.304252330000000, -0.079775750000000, -0.166657150000000 ] - [ -0.051519290000000, -1.113377600000000, -0.268573630000000 ] - [ -0.163157530000000, -0.105455220000000, -0.220905790000000 ]- # 25 (Se) - [ -0.469239180000000, 0.403530910000000, -0.449100510000000 ] - [ 0.590472880000000, -0.930519570000000, -0.073978140000000 ] - [ -0.136585430000000, -0.116220830000000, -1.136364060000000 ]- # 26 (Se) - [ -0.469239180000000, -0.403530910000000, 0.449100510000000 ] - [ -0.590472880000000, -0.930519570000000, -0.073978140000000 ] - [ 0.136585430000000, -0.116220830000000, -1.136364060000000 ]- # 27 (Se) - [ -0.469239180000000, -0.403530910000000, -0.449100510000000 ] - [ -0.590472880000000, -0.930519570000000, 0.073978140000000 ] - [ -0.136585430000000, 0.116220830000000, -1.136364060000000 ]- # 28 (Se) - [ -0.469239180000000, 0.403530910000000, 0.449100510000000 ] - [ 0.590472880000000, -0.930519570000000, 0.073978140000000 ] - [ 0.136585430000000, 0.116220830000000, -1.136364060000000 ]dielectric_constant: - [ 8.725691360000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.768009440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.383167440000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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