# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7f86bf2-a238-4122-ab68-71c220b5b2ef/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 K3GeSe3 / C2/m (12) / materials id 14435](https://mdr.nims.go.jp/datasets/f8b42a86-952b-4bfd-a671-2d6a0c6d95d4) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.516355725000000, -6.429114255000000, 0.022528985000000 ] # a - [ 4.516355725000000, 6.429114255000000, 0.022528985000000 ] # b - [ -3.772855960000000, 0.000000000000000, 7.505227950000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.790260720000000, 0.790260720000000, 0.319349780000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.209739280000000, 0.209739280000000, 0.680650220000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.661327870000000, 0.338672130000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.338672130000000, 0.661327870000000, 0.500000000000000 ] mass: 39.098300 - symbol: Ge # 7 coordinates: [ 0.883326600000000, 0.883326600000000, 0.848608470000000 ] mass: 72.640000 - symbol: Ge # 8 coordinates: [ 0.116673400000000, 0.116673400000000, 0.151391530000000 ] mass: 72.640000 - symbol: Se # 9 coordinates: [ 0.629312470000000, 0.629312470000000, 0.869646210000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.370687530000000, 0.370687530000000, 0.130353790000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.749904920000000, 0.051466000000000, 0.696251730000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.948534000000000, 0.250095080000000, 0.303748270000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.250095080000000, 0.948534000000000, 0.303748270000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.051466000000000, 0.749904920000000, 0.696251730000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.110431808752151, -0.077771210802661, 0.055513744632384 ] # a* - [ 0.110431808752151, 0.077771210802661, 0.055513744632384 ] # b* - [ -0.000662982278346, 0.000000000000000, 0.132907177504151 ] # c*unit_cell: lattice: - [ 9.032711450000001, 0.000000000000000, 0.045057970000000 ] # a - [ 0.000000000000000, 12.858228510000000, 0.000000000000000 ] # b - [ -3.772855960000000, 0.000000000000000, 7.505227950000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.790260720000000, 0.000000000000000, 0.319349780000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.209739280000000, 0.000000000000000, 0.680650220000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.838672130000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.161327870000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 9 coordinates: [ 0.290260720000000, 0.500000000000000, 0.319349780000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 10 coordinates: [ 0.709739280000000, 0.500000000000000, 0.680650220000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.338672130000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 12 coordinates: [ 0.000000000000000, 0.661327870000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: Ge # 13 coordinates: [ 0.883326600000000, 0.000000000000000, 0.848608470000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.116673400000000, 0.000000000000000, 0.151391530000000 ] mass: 72.640000 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.383326600000000, 0.500000000000000, 0.848608470000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 16 coordinates: [ 0.616673400000000, 0.500000000000000, 0.151391530000000 ] mass: 72.640000 reduced_to: 14 - symbol: Se # 17 coordinates: [ 0.629312470000000, 0.000000000000000, 0.869646210000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.370687530000000, 0.000000000000000, 0.130353790000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.400685460000000, 0.650780540000000, 0.696251730000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.599314540000000, 0.650780540000000, 0.303748270000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.599314540000000, 0.349219460000000, 0.303748270000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.400685460000000, 0.349219460000000, 0.696251730000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.129312470000000, 0.500000000000000, 0.869646210000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.870687530000000, 0.500000000000000, 0.130353790000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 25 coordinates: [ 0.900685460000000, 0.150780540000000, 0.696251730000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 26 coordinates: [ 0.099314540000000, 0.150780540000000, 0.303748270000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 27 coordinates: [ 0.099314540000000, 0.849219460000000, 0.303748270000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 28 coordinates: [ 0.900685460000000, 0.849219460000000, 0.696251730000000 ] mass: 78.960000 reduced_to: 22supercell: lattice: - [ 18.065422900000002, 0.000000000000000, 0.090115940000000 ] # a - [ 0.000000000000000, 12.858228510000000, 0.000000000000000 ] # b - [ -7.545711920000000, 0.000000000000000, 15.010455900000000 ] # c points: - symbol: K # 1 coordinates: [ 0.125000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.125000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.625000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.395130360000000, 0.000000000000000, 0.159674890000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.895130360000000, 0.000000000000000, 0.159674890000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.395130360000000, 0.000000000000000, 0.659674890000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.895130360000000, 0.000000000000000, 0.659674890000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.104869640000000, 0.000000000000000, 0.340325110000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.604869640000000, 0.000000000000000, 0.340325110000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.104869640000000, 0.000000000000000, 0.840325110000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.604869640000000, 0.000000000000000, 0.840325110000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.250000000000000, 0.838672130000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.750000000000000, 0.838672130000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.250000000000000, 0.838672130000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.750000000000000, 0.838672130000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.250000000000000, 0.161327870000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.750000000000000, 0.161327870000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.250000000000000, 0.161327870000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 21 - 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symbol: K # 42 coordinates: [ 0.500000000000000, 0.338672130000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.338672130000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 44 coordinates: [ 0.500000000000000, 0.338672130000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 45 coordinates: [ 0.000000000000000, 0.661327870000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 46 coordinates: [ 0.500000000000000, 0.661327870000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 47 coordinates: [ 0.000000000000000, 0.661327870000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 48 coordinates: [ 0.500000000000000, 0.661327870000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: Ge # 49 coordinates: [ 0.441663300000000, 0.000000000000000, 0.424304235000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.941663300000000, 0.000000000000000, 0.424304235000000 ] mass: 72.640000 reduced_to: 49 - 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symbol: Ge # 60 coordinates: [ 0.691663300000000, 0.500000000000000, 0.924304235000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 61 coordinates: [ 0.308336700000000, 0.500000000000000, 0.075695765000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 62 coordinates: [ 0.808336700000000, 0.500000000000000, 0.075695765000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 63 coordinates: [ 0.308336700000000, 0.500000000000000, 0.575695765000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 64 coordinates: [ 0.808336700000000, 0.500000000000000, 0.575695765000000 ] mass: 72.640000 reduced_to: 53 - symbol: Se # 65 coordinates: [ 0.314656235000000, 0.000000000000000, 0.434823105000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.814656235000000, 0.000000000000000, 0.434823105000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.314656235000000, 0.000000000000000, 0.934823105000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.814656235000000, 0.000000000000000, 0.934823105000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.185343765000000, 0.000000000000000, 0.065176895000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.685343765000000, 0.000000000000000, 0.065176895000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.185343765000000, 0.000000000000000, 0.565176895000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.685343765000000, 0.000000000000000, 0.565176895000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.200342730000000, 0.650780540000000, 0.348125865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.700342730000000, 0.650780540000000, 0.348125865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.200342730000000, 0.650780540000000, 0.848125865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.700342730000000, 0.650780540000000, 0.848125865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.299657270000000, 0.650780540000000, 0.151874135000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.799657270000000, 0.650780540000000, 0.151874135000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.299657270000000, 0.650780540000000, 0.651874135000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.799657270000000, 0.650780540000000, 0.651874135000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.299657270000000, 0.349219460000000, 0.151874135000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.799657270000000, 0.349219460000000, 0.151874135000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.299657270000000, 0.349219460000000, 0.651874135000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.799657270000000, 0.349219460000000, 0.651874135000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.200342730000000, 0.349219460000000, 0.348125865000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.700342730000000, 0.349219460000000, 0.348125865000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.200342730000000, 0.349219460000000, 0.848125865000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.700342730000000, 0.349219460000000, 0.848125865000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.064656235000000, 0.500000000000000, 0.434823105000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 90 coordinates: [ 0.564656235000000, 0.500000000000000, 0.434823105000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 91 coordinates: [ 0.064656235000000, 0.500000000000000, 0.934823105000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 92 coordinates: [ 0.564656235000000, 0.500000000000000, 0.934823105000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 93 coordinates: [ 0.435343765000000, 0.500000000000000, 0.065176895000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 94 coordinates: [ 0.935343765000000, 0.500000000000000, 0.065176895000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 95 coordinates: [ 0.435343765000000, 0.500000000000000, 0.565176895000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 96 coordinates: [ 0.935343765000000, 0.500000000000000, 0.565176895000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 97 coordinates: [ 0.450342730000000, 0.150780540000000, 0.348125865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 98 coordinates: [ 0.950342730000000, 0.150780540000000, 0.348125865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 99 coordinates: [ 0.450342730000000, 0.150780540000000, 0.848125865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 100 coordinates: [ 0.950342730000000, 0.150780540000000, 0.848125865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 101 coordinates: [ 0.049657270000000, 0.150780540000000, 0.151874135000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 102 coordinates: [ 0.549657270000000, 0.150780540000000, 0.151874135000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 103 coordinates: [ 0.049657270000000, 0.150780540000000, 0.651874135000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 104 coordinates: [ 0.549657270000000, 0.150780540000000, 0.651874135000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 105 coordinates: [ 0.049657270000000, 0.849219460000000, 0.151874135000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 106 coordinates: [ 0.549657270000000, 0.849219460000000, 0.151874135000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 107 coordinates: [ 0.049657270000000, 0.849219460000000, 0.651874135000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 108 coordinates: [ 0.549657270000000, 0.849219460000000, 0.651874135000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 109 coordinates: [ 0.450342730000000, 0.849219460000000, 0.348125865000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 110 coordinates: [ 0.950342730000000, 0.849219460000000, 0.348125865000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 111 coordinates: [ 0.450342730000000, 0.849219460000000, 0.848125865000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 112 coordinates: [ 0.950342730000000, 0.849219460000000, 0.848125865000000 ] mass: 78.960000 reduced_to: 85born_effective_charge:- # 1 (K) - [ 1.061256110000000, 0.363722520000000, 0.017991920000000 ] - [ 0.422489520000000, 1.373180600000000, -0.014916900000000 ] - [ -0.021954700000000, -0.103803280000000, 0.893725620000000 ]- # 2 (K) - [ 1.061256110000000, -0.363722520000000, 0.017991920000000 ] - [ -0.422489520000000, 1.373180600000000, 0.014916900000000 ] - [ -0.021954700000000, 0.103803280000000, 0.893725620000000 ]- # 3 (K) - [ 1.416763820000000, 0.000000000000000, -0.097669070000000 ] - [ 0.000000000000000, 0.862029390000000, -0.000000000000000 ] - [ -0.119123570000000, -0.000000000000000, 1.364724860000000 ]- # 4 (K) - [ 1.416763820000000, 0.000000000000000, -0.097669070000000 ] - [ 0.000000000000000, 0.862029390000000, -0.000000000000000 ] - [ -0.119123570000000, -0.000000000000000, 1.364724860000000 ]- # 5 (K) - [ 1.052539530000000, -0.000000000000000, 0.179671860000000 ] - [ -0.000000000000000, 1.300664800000000, 0.000000000000000 ] - [ 0.086757420000000, 0.000000000000000, 1.331665680000000 ]- # 6 (K) - [ 1.052539530000000, -0.000000000000000, 0.179671860000000 ] - [ -0.000000000000000, 1.300664800000000, 0.000000000000000 ] - [ 0.086757420000000, 0.000000000000000, 1.331665680000000 ]- # 7 (Ge) - [ 2.124512670000000, 0.000000000000000, -0.094757400000000 ] - [ 0.000000000000000, 2.127623980000000, -0.000000000000000 ] - [ -0.306011240000000, -0.000000000000000, 1.691487540000000 ]- # 8 (Ge) - [ 2.124512670000000, 0.000000000000000, -0.094757400000000 ] - [ 0.000000000000000, 2.127623980000000, -0.000000000000000 ] - [ -0.306011240000000, -0.000000000000000, 1.691487540000000 ]- # 9 (Se) - [ -2.622280470000000, -0.000000000000000, -0.295056550000000 ] - [ -0.000000000000000, -1.338894750000000, -0.000000000000000 ] - [ -0.300512300000000, -0.000000000000000, -1.480095780000000 ]- # 10 (Se) - [ -2.622280470000000, -0.000000000000000, -0.295056550000000 ] - [ -0.000000000000000, -1.338894750000000, -0.000000000000000 ] - [ -0.300512300000000, -0.000000000000000, -1.480095780000001 ]- # 11 (Se) - [ -1.516395830000000, -0.362067400000000, 0.144909620000000 ] - [ -0.373958460000000, -2.162302010000000, 0.556796560000000 ] - [ 0.330422200000000, 0.779336610000000, -1.900753960000000 ]- # 12 (Se) - [ -1.516395830000000, 0.362067400000000, 0.144909620000000 ] - [ 0.373958460000000, -2.162302010000000, -0.556796560000000 ] - [ 0.330422200000000, -0.779336610000001, -1.900753960000000 ]- # 13 (Se) - [ -1.516395830000000, -0.362067400000000, 0.144909620000000 ] - [ -0.373958460000000, -2.162302010000000, 0.556796560000000 ] - [ 0.330422200000000, 0.779336610000001, -1.900753960000000 ]- # 14 (Se) - [ -1.516395830000000, 0.362067400000000, 0.144909620000000 ] - [ 0.373958460000000, -2.162302010000000, -0.556796560000000 ] - [ 0.330422200000000, -0.779336610000001, -1.900753960000000 ]dielectric_constant: - [ 4.534365030000000, 0.000000000000000, -0.065652860000000 ] - [ 0.000000000000000, 4.462570610000000, 0.000000000000000 ] - [ -0.065652410000000, 0.000000000000000, 4.615615380000000 ]displacements:- atom: 1 displacement: [ 0.0099998755861102, 0.0000000000000000, 0.0000498824850829 ] forces: - 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