# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/48be37eb-26d8-44dd-a4d7-b87e1733b620/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 Mn(GaSe2)2 / I-4 (82) / materials id 20261](https://mdr.nims.go.jp/datasets/15dd6bc4-3f3c-4fce-9eb6-5a9ca260cfb6) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.694954575000000, 2.694954565000000, 5.464347170000000 ] # a - [ 2.694954575000000, -2.694954565000000, 5.464347170000000 ] # b - [ 2.694954565000000, 2.694954575000000, -5.464347170000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Se # 4 coordinates: [ 0.382996380000000, 0.917774750000000, 0.045285570000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.082225250000000, 0.127510820000000, 0.465221630000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.662289190000000, 0.617003620000000, 0.534778370000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.872489180000000, 0.337710810000000, 0.954714430000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.000000000344221, 0.185531884494810, 0.091502238866715 ] # a* - [ 0.185531884494810, 0.000000000344221, 0.091502238866715 ] # b* - [ 0.185531884150589, 0.185531884839031, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.389909140000000, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 5.389909140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.928694340000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Se # 7 coordinates: [ 0.790031970000000, 0.255253600000000, 0.127742780000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.755253600000000, 0.709968030000000, 0.372257220000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.244746400000000, 0.290031970000000, 0.372257220000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.209968030000000, 0.744746400000000, 0.127742780000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.290031970000000, 0.755253600000000, 0.627742780000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.255253600000000, 0.209968030000000, 0.872257220000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 13 coordinates: [ 0.744746400000000, 0.790031970000000, 0.872257220000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.709968030000000, 0.244746400000000, 0.627742780000000 ] mass: 78.960000 reduced_to: 10supercell: lattice: - [ 10.779818280000001, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 10.779818280000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.857388680000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Ga # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Se # 49 coordinates: [ 0.395015985000000, 0.127626800000000, 0.063871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.895015985000000, 0.127626800000000, 0.063871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.395015985000000, 0.627626800000000, 0.063871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.895015985000000, 0.627626800000000, 0.063871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.395015985000000, 0.127626800000000, 0.563871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.895015985000000, 0.127626800000000, 0.563871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.395015985000000, 0.627626800000000, 0.563871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.895015985000000, 0.627626800000000, 0.563871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.377626800000000, 0.354984015000000, 0.186128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.877626800000000, 0.354984015000000, 0.186128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.377626800000000, 0.854984015000000, 0.186128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.877626800000000, 0.854984015000000, 0.186128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.377626800000000, 0.354984015000000, 0.686128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.877626800000000, 0.354984015000000, 0.686128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.377626800000000, 0.854984015000000, 0.686128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.877626800000000, 0.854984015000000, 0.686128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.122373200000000, 0.145015985000000, 0.186128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.622373200000000, 0.145015985000000, 0.186128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.122373200000000, 0.645015985000000, 0.186128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.622373200000000, 0.645015985000000, 0.186128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.122373200000000, 0.145015985000000, 0.686128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.622373200000000, 0.145015985000000, 0.686128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.122373200000000, 0.645015985000000, 0.686128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.622373200000000, 0.645015985000000, 0.686128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.104984015000000, 0.372373200000000, 0.063871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.604984015000000, 0.372373200000000, 0.063871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.104984015000000, 0.872373200000000, 0.063871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.604984015000000, 0.872373200000000, 0.063871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.104984015000000, 0.372373200000000, 0.563871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.604984015000000, 0.372373200000000, 0.563871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.104984015000000, 0.872373200000000, 0.563871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.604984015000000, 0.872373200000000, 0.563871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.145015985000000, 0.377626800000000, 0.313871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.645015985000000, 0.377626800000000, 0.313871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.145015985000000, 0.877626800000000, 0.313871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.645015985000000, 0.877626800000000, 0.313871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.145015985000000, 0.377626800000000, 0.813871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.645015985000000, 0.377626800000000, 0.813871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.145015985000000, 0.877626800000000, 0.813871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.645015985000000, 0.877626800000000, 0.813871390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.127626800000000, 0.104984015000000, 0.436128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.627626800000000, 0.104984015000000, 0.436128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.127626800000000, 0.604984015000000, 0.436128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.627626800000000, 0.604984015000000, 0.436128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.127626800000000, 0.104984015000000, 0.936128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 94 coordinates: [ 0.627626800000000, 0.104984015000000, 0.936128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 95 coordinates: [ 0.127626800000000, 0.604984015000000, 0.936128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 96 coordinates: [ 0.627626800000000, 0.604984015000000, 0.936128610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 97 coordinates: [ 0.372373200000000, 0.395015985000000, 0.436128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.872373200000000, 0.395015985000000, 0.436128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.372373200000000, 0.895015985000000, 0.436128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.872373200000000, 0.895015985000000, 0.436128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.372373200000000, 0.395015985000000, 0.936128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 102 coordinates: [ 0.872373200000000, 0.395015985000000, 0.936128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 103 coordinates: [ 0.372373200000000, 0.895015985000000, 0.936128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 104 coordinates: [ 0.872373200000000, 0.895015985000000, 0.936128610000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 105 coordinates: [ 0.354984015000000, 0.122373200000000, 0.313871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.854984015000000, 0.122373200000000, 0.313871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.354984015000000, 0.622373200000000, 0.313871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.854984015000000, 0.622373200000000, 0.313871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.354984015000000, 0.122373200000000, 0.813871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.854984015000000, 0.122373200000000, 0.813871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.354984015000000, 0.622373200000000, 0.813871390000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.854984015000000, 0.622373200000000, 0.813871390000000 ] mass: 78.960000 reduced_to: 73born_effective_charge:- # 1 (Mn) - [ -3.602714750000001, -0.233640040000000, -0.000000000000000 ] - [ 0.233640040000000, -3.602714750000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.996691640000000 ]- # 2 (Ga) - [ 2.618432280000000, 0.610848500000000, 0.000000000000000 ] - [ -0.610848500000000, 2.618432280000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.685777840000000 ]- # 3 (Ga) - [ 2.005333370000000, 0.464836340000000, -0.000000000000000 ] - [ -0.464836350000000, 2.005333370000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.068442890000000 ]- # 4 (Se) - [ -0.371041620000000, -0.106182130000000, 1.043151720000000 ] - [ 0.314840260000000, -0.139483840000000, 0.070820540000000 ] - [ -0.624854590000000, -0.372004860000000, -0.439382270000000 ]- # 5 (Se) - [ -0.139483840000000, -0.314840260000000, -0.070820540000000 ] - [ 0.106182130000000, -0.371041620000000, 1.043151720000000 ] - [ 0.372004860000000, -0.624854590000000, -0.439382270000000 ]- # 6 (Se) - [ -0.139483840000000, -0.314840260000000, 0.070820540000000 ] - [ 0.106182130000000, -0.371041620000000, -1.043151720000000 ] - [ -0.372004860000000, 0.624854590000000, -0.439382270000000 ]- # 7 (Se) - [ -0.371041620000000, -0.106182130000000, -1.043151719999999 ] - [ 0.314840260000000, -0.139483840000000, -0.070820540000000 ] - [ 0.624854590000000, 0.372004860000000, -0.439382270000000 ]dielectric_constant: - [ 69.426755709999995, 0.000139090000000, 0.000000000000000 ] - [ -0.000139090000000, 69.426755709999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 147.581530070000014 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000185532, 0.0000000000000000 ] forces: - [ -0.1298715100000000, -0.0000040500000000, 0.0004609600000000 ] - [ -0.0008014100000000, 0.0009704200000000, 0.0000293700000000 ] - [ -0.0008507100000000, -0.0009709900000000, 0.0000143100000000 ] - [ -0.0036270400000000, -0.0000021500000000, -0.0000008700000000 ] - [ -0.0010538400000000, -0.0000005900000000, 0.0000111500000000 ] - [ 0.0004757900000000, -0.0003323800000000, -0.0000023600000000 ] - [ 0.0010960500000000, 0.0003313300000000, 0.0000105300000000 ] - [ -0.0003321600000000, -0.0000003700000000, -0.0000020400000000 ] - [ -0.0011200600000000, -0.0011910400000000, -0.0008196000000000 ] - [ -0.0003246100000000, 0.0011941500000000, 0.0004524500000000 ] - [ -0.0003216300000000, 0.0011748600000000, -0.0004665600000000 ] - 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