# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e946a0fc-56d7-4c91-b883-044a07dc4f04/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 ErAgSe2 / P2_12_12_1 (19) / materials id 4044](https://mdr.nims.go.jp/datasets/21362de3-0776-4d85-ae39-a6789da36e43) ## 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:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.173558890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.589344830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.492669279999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.785041040000000, 0.502669750000000, 0.526078660000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.285041040000000, 0.997330250000000, 0.473921340000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.214958960000000, 0.002669750000000, 0.973921340000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.714958960000000, 0.497330250000000, 0.026078660000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.793261080000000, 0.913219000000000, 0.725632560000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.706738920000000, 0.086781000000000, 0.225632560000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.206738920000000, 0.413219000000000, 0.774367440000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.293261080000000, 0.586781000000000, 0.274367440000000 ] mass: 78.960000 - symbol: Ag # 9 coordinates: [ 0.506197070000000, 0.708865760000000, 0.868723520000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.493802930000000, 0.208865760000000, 0.631276480000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.006197070000000, 0.791134240000000, 0.131276480000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.993802930000000, 0.291134240000000, 0.368723520000000 ] mass: 107.868200 - symbol: Er # 13 coordinates: [ 0.204252300000000, 0.294429690000000, 0.126135520000000 ] mass: 167.259000 - symbol: Er # 14 coordinates: [ 0.704252300000000, 0.205570310000000, 0.873864480000000 ] mass: 167.259000 - symbol: Er # 15 coordinates: [ 0.795747700000000, 0.794429690000000, 0.373864480000000 ] mass: 167.259000 - symbol: Er # 16 coordinates: [ 0.295747700000000, 0.705570310000000, 0.626135520000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.239603663529473, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151760156100375, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074114319357274 ] # c*unit_cell: lattice: - [ 4.173558890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.589344830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.492669279999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.785041040000000, 0.502669750000000, 0.526078660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.285041040000000, 0.997330250000000, 0.473921340000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.214958960000000, 0.002669750000000, 0.973921340000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.714958960000000, 0.497330250000000, 0.026078660000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.793261080000000, 0.913219000000000, 0.725632560000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.706738920000000, 0.086781000000000, 0.225632560000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.206738920000000, 0.413219000000000, 0.774367440000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.293261080000000, 0.586781000000000, 0.274367440000000 ] mass: 78.960000 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.506197070000000, 0.708865760000000, 0.868723520000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.493802930000000, 0.208865760000000, 0.631276480000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.006197070000000, 0.791134240000000, 0.131276480000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.993802930000000, 0.291134240000000, 0.368723520000000 ] mass: 107.868200 reduced_to: 12 - symbol: Er # 13 coordinates: [ 0.204252300000000, 0.294429690000000, 0.126135520000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 14 coordinates: [ 0.704252300000000, 0.205570310000000, 0.873864480000000 ] mass: 167.259000 reduced_to: 14 - symbol: Er # 15 coordinates: [ 0.795747700000000, 0.794429690000000, 0.373864480000000 ] mass: 167.259000 reduced_to: 15 - symbol: Er # 16 coordinates: [ 0.295747700000000, 0.705570310000000, 0.626135520000000 ] mass: 167.259000 reduced_to: 16supercell: lattice: - [ 16.694235559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.178689660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.492669279999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.196260260000000, 0.251334875000000, 0.526078660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.446260260000000, 0.251334875000000, 0.526078660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.696260260000000, 0.251334875000000, 0.526078660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.946260260000000, 0.251334875000000, 0.526078660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.196260260000000, 0.751334875000000, 0.526078660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.446260260000000, 0.751334875000000, 0.526078660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.696260260000000, 0.751334875000000, 0.526078660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.946260260000000, 0.751334875000000, 0.526078660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.071260260000000, 0.498665125000000, 0.473921340000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.321260260000000, 0.498665125000000, 0.473921340000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.571260260000000, 0.498665125000000, 0.473921340000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.821260260000000, 0.498665125000000, 0.473921340000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.071260260000000, 0.998665125000000, 0.473921340000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.321260260000000, 0.998665125000000, 0.473921340000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 15 coordinates: [ 0.571260260000000, 0.998665125000000, 0.473921340000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.821260260000000, 0.998665125000000, 0.473921340000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 17 coordinates: [ 0.053739740000000, 0.001334875000000, 0.973921340000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.303739740000000, 0.001334875000000, 0.973921340000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.553739740000000, 0.001334875000000, 0.973921340000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.803739740000000, 0.001334875000000, 0.973921340000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.053739740000000, 0.501334875000000, 0.973921340000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 22 coordinates: [ 0.303739740000000, 0.501334875000000, 0.973921340000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 23 coordinates: [ 0.553739740000000, 0.501334875000000, 0.973921340000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.803739740000000, 0.501334875000000, 0.973921340000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 25 coordinates: [ 0.178739740000000, 0.248665125000000, 0.026078660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.428739740000000, 0.248665125000000, 0.026078660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.678739740000000, 0.248665125000000, 0.026078660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.928739740000000, 0.248665125000000, 0.026078660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.178739740000000, 0.748665125000000, 0.026078660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.428739740000000, 0.748665125000000, 0.026078660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.678739740000000, 0.748665125000000, 0.026078660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.928739740000000, 0.748665125000000, 0.026078660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.198315270000000, 0.456609500000000, 0.725632560000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.448315270000000, 0.456609500000000, 0.725632560000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.698315270000000, 0.456609500000000, 0.725632560000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.948315270000000, 0.456609500000000, 0.725632560000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.198315270000000, 0.956609500000000, 0.725632560000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.448315270000000, 0.956609500000000, 0.725632560000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.698315270000000, 0.956609500000000, 0.725632560000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.948315270000000, 0.956609500000000, 0.725632560000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.176684730000000, 0.043390500000000, 0.225632560000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.426684730000000, 0.043390500000000, 0.225632560000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.676684730000000, 0.043390500000000, 0.225632560000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.926684730000000, 0.043390500000000, 0.225632560000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.176684730000000, 0.543390500000000, 0.225632560000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.426684730000000, 0.543390500000000, 0.225632560000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.676684730000000, 0.543390500000000, 0.225632560000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.926684730000000, 0.543390500000000, 0.225632560000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.051684730000000, 0.206609500000000, 0.774367440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.301684730000000, 0.206609500000000, 0.774367440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.551684730000000, 0.206609500000000, 0.774367440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.801684730000000, 0.206609500000000, 0.774367440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.051684730000000, 0.706609500000000, 0.774367440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.301684730000000, 0.706609500000000, 0.774367440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.551684730000000, 0.706609500000000, 0.774367440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.801684730000000, 0.706609500000000, 0.774367440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.073315270000000, 0.293390500000000, 0.274367440000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.323315270000000, 0.293390500000000, 0.274367440000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.573315270000000, 0.293390500000000, 0.274367440000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.823315270000000, 0.293390500000000, 0.274367440000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.073315270000000, 0.793390500000000, 0.274367440000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.323315270000000, 0.793390500000000, 0.274367440000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.573315270000000, 0.793390500000000, 0.274367440000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.823315270000000, 0.793390500000000, 0.274367440000000 ] mass: 78.960000 reduced_to: 57 - symbol: Ag # 65 coordinates: [ 0.126549267500000, 0.354432880000000, 0.868723520000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.376549267500000, 0.354432880000000, 0.868723520000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.626549267500000, 0.354432880000000, 0.868723520000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.876549267500000, 0.354432880000000, 0.868723520000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.126549267500000, 0.854432880000000, 0.868723520000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 70 coordinates: [ 0.376549267500000, 0.854432880000000, 0.868723520000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 71 coordinates: [ 0.626549267500000, 0.854432880000000, 0.868723520000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 72 coordinates: [ 0.876549267500000, 0.854432880000000, 0.868723520000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 73 coordinates: [ 0.123450732500000, 0.104432880000000, 0.631276480000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.373450732500000, 0.104432880000000, 0.631276480000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.623450732500000, 0.104432880000000, 0.631276480000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.873450732500000, 0.104432880000000, 0.631276480000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.123450732500000, 0.604432880000000, 0.631276480000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 78 coordinates: [ 0.373450732500000, 0.604432880000000, 0.631276480000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 79 coordinates: [ 0.623450732500000, 0.604432880000000, 0.631276480000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 80 coordinates: [ 0.873450732500000, 0.604432880000000, 0.631276480000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 81 coordinates: [ 0.001549267500000, 0.395567120000000, 0.131276480000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.251549267500000, 0.395567120000000, 0.131276480000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.501549267500000, 0.395567120000000, 0.131276480000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 84 coordinates: [ 0.751549267500000, 0.395567120000000, 0.131276480000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 85 coordinates: [ 0.001549267500000, 0.895567120000000, 0.131276480000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 86 coordinates: [ 0.251549267500000, 0.895567120000000, 0.131276480000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 87 coordinates: [ 0.501549267500000, 0.895567120000000, 0.131276480000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 88 coordinates: [ 0.751549267500000, 0.895567120000000, 0.131276480000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 89 coordinates: [ 0.248450732500000, 0.145567120000000, 0.368723520000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 90 coordinates: [ 0.498450732500000, 0.145567120000000, 0.368723520000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 91 coordinates: [ 0.748450732500000, 0.145567120000000, 0.368723520000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 92 coordinates: [ 0.998450732500000, 0.145567120000000, 0.368723520000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 93 coordinates: [ 0.248450732500000, 0.645567120000000, 0.368723520000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 94 coordinates: [ 0.498450732500000, 0.645567120000000, 0.368723520000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 95 coordinates: [ 0.748450732500000, 0.645567120000000, 0.368723520000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 96 coordinates: [ 0.998450732500000, 0.645567120000000, 0.368723520000000 ] mass: 107.868200 reduced_to: 89 - symbol: Er # 97 coordinates: [ 0.051063075000000, 0.147214845000000, 0.126135520000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 98 coordinates: [ 0.301063075000000, 0.147214845000000, 0.126135520000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 99 coordinates: [ 0.551063075000000, 0.147214845000000, 0.126135520000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.801063075000000, 0.147214845000000, 0.126135520000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.051063075000000, 0.647214845000000, 0.126135520000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 102 coordinates: [ 0.301063075000000, 0.647214845000000, 0.126135520000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 103 coordinates: [ 0.551063075000000, 0.647214845000000, 0.126135520000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 104 coordinates: [ 0.801063075000000, 0.647214845000000, 0.126135520000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 105 coordinates: [ 0.176063075000000, 0.102785155000000, 0.873864480000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 106 coordinates: [ 0.426063075000000, 0.102785155000000, 0.873864480000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 107 coordinates: [ 0.676063075000000, 0.102785155000000, 0.873864480000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 108 coordinates: [ 0.926063075000000, 0.102785155000000, 0.873864480000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 109 coordinates: [ 0.176063075000000, 0.602785155000000, 0.873864480000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 110 coordinates: [ 0.426063075000000, 0.602785155000000, 0.873864480000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 111 coordinates: [ 0.676063075000000, 0.602785155000000, 0.873864480000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 112 coordinates: [ 0.926063075000000, 0.602785155000000, 0.873864480000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 113 coordinates: [ 0.198936925000000, 0.397214845000000, 0.373864480000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 114 coordinates: [ 0.448936925000000, 0.397214845000000, 0.373864480000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 115 coordinates: [ 0.698936925000000, 0.397214845000000, 0.373864480000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 116 coordinates: [ 0.948936925000000, 0.397214845000000, 0.373864480000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 117 coordinates: [ 0.198936925000000, 0.897214845000000, 0.373864480000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 118 coordinates: [ 0.448936925000000, 0.897214845000000, 0.373864480000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 119 coordinates: [ 0.698936925000000, 0.897214845000000, 0.373864480000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 120 coordinates: [ 0.948936925000000, 0.897214845000000, 0.373864480000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 121 coordinates: [ 0.073936925000000, 0.352785155000000, 0.626135520000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 122 coordinates: [ 0.323936925000000, 0.352785155000000, 0.626135520000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 123 coordinates: [ 0.573936925000000, 0.352785155000000, 0.626135520000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 124 coordinates: [ 0.823936925000000, 0.352785155000000, 0.626135520000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 125 coordinates: [ 0.073936925000000, 0.852785155000000, 0.626135520000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 126 coordinates: [ 0.323936925000000, 0.852785155000000, 0.626135520000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 127 coordinates: [ 0.573936925000000, 0.852785155000000, 0.626135520000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 128 coordinates: [ 0.823936925000000, 0.852785155000000, 0.626135520000000 ] mass: 167.259000 reduced_to: 121born_effective_charge:- # 1 (Se) - [ -2.807351360000000, 0.010046280000000, 0.306360470000000 ] - [ -0.017709610000000, -2.400759460000000, 0.118225520000000 ] - [ 0.239000550000000, 0.174962190000000, -2.942693540000000 ]- # 2 (Se) - [ -2.807351360000000, -0.010046280000000, -0.306360470000000 ] - [ 0.017709610000000, -2.400759460000000, 0.118225520000000 ] - [ -0.239000550000000, 0.174962190000000, -2.942693540000000 ]- # 3 (Se) - [ -2.807351360000000, -0.010046280000000, 0.306360470000000 ] - [ 0.017709610000000, -2.400759460000000, -0.118225520000000 ] - [ 0.239000550000000, -0.174962190000000, -2.942693540000000 ]- # 4 (Se) - [ -2.807351360000000, 0.010046280000000, -0.306360470000000 ] - [ -0.017709610000000, -2.400759460000000, -0.118225520000000 ] - [ -0.239000550000000, -0.174962190000000, -2.942693540000000 ]- # 5 (Se) - [ -2.821147820000000, 0.108422380000000, 0.071827970000000 ] - [ 0.226516140000000, -2.684990870000000, -1.099017350000000 ] - [ 0.230903500000000, -1.066619780000000, -2.689250430000000 ]- # 6 (Se) - [ -2.821147820000000, 0.108422380000000, -0.071827970000000 ] - [ 0.226516140000000, -2.684990870000000, 1.099017350000000 ] - [ -0.230903500000000, 1.066619780000000, -2.689250430000000 ]- # 7 (Se) - [ -2.821147820000000, -0.108422380000000, 0.071827970000000 ] - [ -0.226516140000000, -2.684990870000000, 1.099017350000000 ] - [ 0.230903500000000, 1.066619780000000, -2.689250430000000 ]- # 8 (Se) - [ -2.821147820000000, -0.108422380000000, -0.071827970000000 ] - [ -0.226516140000000, -2.684990870000000, -1.099017350000000 ] - [ -0.230903500000000, -1.066619780000000, -2.689250430000000 ]- # 9 (Ag) - [ 1.017466010000000, -0.055749430000000, -0.053596680000000 ] - [ -0.079637540000000, 1.155550710000000, 0.076883520000000 ] - [ -0.099813330000000, -0.108796720000000, 1.305170000000000 ]- # 10 (Ag) - [ 1.017466010000000, 0.055749430000000, -0.053596680000000 ] - [ 0.079637540000000, 1.155550710000000, -0.076883520000000 ] - [ -0.099813330000000, 0.108796720000000, 1.305170000000000 ]- # 11 (Ag) - [ 1.017466010000000, 0.055749430000000, 0.053596680000000 ] - [ 0.079637540000000, 1.155550710000000, 0.076883520000000 ] - [ 0.099813330000000, -0.108796720000000, 1.305170000000000 ]- # 12 (Ag) - [ 1.017466010000000, -0.055749430000000, 0.053596680000000 ] - [ -0.079637540000000, 1.155550710000000, -0.076883520000000 ] - [ 0.099813330000000, 0.108796720000000, 1.305170000000000 ]- # 13 (Er) - [ 4.611033170000000, -0.354508820000000, -0.078062640000000 ] - [ 0.105276230000000, 3.930199610000000, 0.267267340000000 ] - [ 0.256168790000000, 0.317437510000000, 4.326773970000000 ]- # 14 (Er) - [ 4.611033170000000, 0.354508820000000, 0.078062640000000 ] - [ -0.105276230000000, 3.930199610000000, 0.267267340000000 ] - [ -0.256168790000000, 0.317437510000000, 4.326773970000000 ]- # 15 (Er) - [ 4.611033170000000, 0.354508820000000, -0.078062640000000 ] - [ -0.105276230000000, 3.930199610000000, -0.267267340000000 ] - [ 0.256168790000000, -0.317437510000000, 4.326773970000000 ]- # 16 (Er) - [ 4.611033170000000, -0.354508820000000, 0.078062640000000 ] - [ 0.105276230000000, 3.930199610000000, -0.267267340000000 ] - [ -0.256168790000000, -0.317437510000000, 4.326773970000000 ]dielectric_constant: - [ 9.906356519999999, 0.000000000000000, 0.000000000000000 ] - 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