# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a133a0a5-d912-4045-99df-983444bc1376/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 Tb2SeO2 / Pnnm (58) / materials id 754218](https://mdr.nims.go.jp/datasets/b10bac15-d561-4478-aade-e4dcfd7a6a42) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 3.798357999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.000125049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.798303980000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.999825880000000, 0.344859550000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.500174120000000, 0.844859550000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.499825880000000, 0.155140450000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.000174120000000, 0.655140450000000, 0.000000000000000 ] mass: 158.925350 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 - symbol: O # 7 coordinates: [ 0.999831620000000, 0.249996200000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500168380000000, 0.749996200000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.499831620000000, 0.250003800000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000168380000000, 0.750003800000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.263271655804956, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.083332464939605, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.263275400090543 ] # c*unit_cell: lattice: - [ 3.798358000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.000125049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.798303980000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.999825880000000, 0.344859550000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.500174120000000, 0.844859550000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.499825880000000, 0.155140450000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.000174120000000, 0.655140450000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.999831620000000, 0.249996200000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500168380000000, 0.749996200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.499831620000000, 0.250003800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000168380000000, 0.750003800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 11.395073999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.000125049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.193215920000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.333275293333333, 0.344859550000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.666608626666667, 0.344859550000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.999941960000000, 0.344859550000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.333275293333333, 0.344859550000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.666608626666667, 0.344859550000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.999941960000000, 0.344859550000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.333275293333333, 0.344859550000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.666608626666667, 0.344859550000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 9 coordinates: [ 0.999941960000000, 0.344859550000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.333275293333333, 0.344859550000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 11 coordinates: [ 0.666608626666667, 0.344859550000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 12 coordinates: [ 0.999941960000000, 0.344859550000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 13 coordinates: [ 0.166724706666667, 0.844859550000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.500058040000000, 0.844859550000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.833391373333333, 0.844859550000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.166724706666667, 0.844859550000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 17 coordinates: [ 0.500058040000000, 0.844859550000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 18 coordinates: [ 0.833391373333333, 0.844859550000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 19 coordinates: [ 0.166724706666667, 0.844859550000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 20 coordinates: [ 0.500058040000000, 0.844859550000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 21 coordinates: [ 0.833391373333333, 0.844859550000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 22 coordinates: [ 0.166724706666667, 0.844859550000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 23 coordinates: [ 0.500058040000000, 0.844859550000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 24 coordinates: [ 0.833391373333333, 0.844859550000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 25 coordinates: [ 0.166608626666667, 0.155140450000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 26 coordinates: [ 0.499941960000000, 0.155140450000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 27 coordinates: [ 0.833275293333333, 0.155140450000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 28 coordinates: [ 0.166608626666667, 0.155140450000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 29 coordinates: [ 0.499941960000000, 0.155140450000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 30 coordinates: [ 0.833275293333333, 0.155140450000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 31 coordinates: [ 0.166608626666667, 0.155140450000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 32 coordinates: [ 0.499941960000000, 0.155140450000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 33 coordinates: [ 0.833275293333333, 0.155140450000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 34 coordinates: [ 0.166608626666667, 0.155140450000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 35 coordinates: [ 0.499941960000000, 0.155140450000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 36 coordinates: [ 0.833275293333333, 0.155140450000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 37 coordinates: [ 0.000058040000000, 0.655140450000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 38 coordinates: [ 0.333391373333333, 0.655140450000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 39 coordinates: [ 0.666724706666667, 0.655140450000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 40 coordinates: [ 0.000058040000000, 0.655140450000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 41 coordinates: [ 0.333391373333333, 0.655140450000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 42 coordinates: [ 0.666724706666667, 0.655140450000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 43 coordinates: [ 0.000058040000000, 0.655140450000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 44 coordinates: [ 0.333391373333333, 0.655140450000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 45 coordinates: [ 0.666724706666667, 0.655140450000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 46 coordinates: [ 0.000058040000000, 0.655140450000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 47 coordinates: [ 0.333391373333333, 0.655140450000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 48 coordinates: [ 0.666724706666667, 0.655140450000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 37 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 59 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 60 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 61 coordinates: [ 0.166666666666667, 0.500000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.833333333333333, 0.500000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.166666666666667, 0.500000000000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.833333333333333, 0.500000000000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 70 coordinates: [ 0.166666666666667, 0.500000000000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 71 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 72 coordinates: [ 0.833333333333333, 0.500000000000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: O # 73 coordinates: [ 0.333277206666667, 0.249996200000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.666610540000000, 0.249996200000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.999943873333333, 0.249996200000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.333277206666667, 0.249996200000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.666610540000000, 0.249996200000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.999943873333333, 0.249996200000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.333277206666667, 0.249996200000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.666610540000000, 0.249996200000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.999943873333333, 0.249996200000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.333277206666667, 0.249996200000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 83 coordinates: [ 0.666610540000000, 0.249996200000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.999943873333333, 0.249996200000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.166722793333333, 0.749996200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.500056126666667, 0.749996200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.833389460000000, 0.749996200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.166722793333333, 0.749996200000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.500056126666667, 0.749996200000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.833389460000000, 0.749996200000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.166722793333333, 0.749996200000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 92 coordinates: [ 0.500056126666667, 0.749996200000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 93 coordinates: [ 0.833389460000000, 0.749996200000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 94 coordinates: [ 0.166722793333333, 0.749996200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 95 coordinates: [ 0.500056126666667, 0.749996200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 96 coordinates: [ 0.833389460000000, 0.749996200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.166610540000000, 0.250003800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.499943873333333, 0.250003800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.833277206666667, 0.250003800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.166610540000000, 0.250003800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.499943873333333, 0.250003800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.833277206666667, 0.250003800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.166610540000000, 0.250003800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.499943873333333, 0.250003800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.833277206666667, 0.250003800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.166610540000000, 0.250003800000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.499943873333333, 0.250003800000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.833277206666667, 0.250003800000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.000056126666667, 0.750003800000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.333389460000000, 0.750003800000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.666722793333333, 0.750003800000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.000056126666667, 0.750003800000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.333389460000000, 0.750003800000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.666722793333333, 0.750003800000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.000056126666667, 0.750003800000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.333389460000000, 0.750003800000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.666722793333333, 0.750003800000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.000056126666667, 0.750003800000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.333389460000000, 0.750003800000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.666722793333333, 0.750003800000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Tb) - [ 4.477494830000000, -0.000225680000000, 0.000000000000000 ] - [ -0.000121670000000, 3.596971610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.477302320000000 ]- # 2 (Tb) - [ 4.477494830000000, 0.000225680000000, 0.000000000000000 ] - [ 0.000121670000000, 3.596971610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.477302320000000 ]- # 3 (Tb) - [ 4.477494830000000, 0.000225680000000, 0.000000000000000 ] - [ 0.000121670000000, 3.596971610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.477302320000000 ]- # 4 (Tb) - [ 4.477494830000000, -0.000225680000000, 0.000000000000000 ] - [ -0.000121670000000, 3.596971610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.477302320000000 ]- # 5 (Se) - [ -3.163055720000000, -0.000210880000000, 0.000000000000000 ] - [ -0.000239930000000, -1.868182020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.162926640000000 ]- # 6 (Se) - [ -3.163055720000000, 0.000210880000000, 0.000000000000000 ] - [ 0.000239930000000, -1.868182020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.162926640000000 ]- # 7 (O) - [ -2.895966970000000, 0.000264620000000, 0.000000000000000 ] - [ 0.000114740000000, -2.662880610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.895839000000000 ]- # 8 (O) - [ -2.895966970000000, -0.000264620000000, 0.000000000000000 ] - [ -0.000114740000000, -2.662880610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.895839000000000 ]- # 9 (O) - [ -2.895966970000000, -0.000264620000000, 0.000000000000000 ] - [ -0.000114740000000, -2.662880610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.895839000000000 ]- # 10 (O) - [ -2.895966970000000, 0.000264620000000, 0.000000000000000 ] - [ 0.000114740000000, -2.662880610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.895839000000000 ]dielectric_constant: - [ 7.565988710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.418866460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.565899480000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1371007500000000, 0.0030443700000000, 0.0000000000000000 ] - [ 0.0264426200000000, 0.0058823700000000, 0.0000000000000000 ] - [ 0.0261256900000000, -0.0027258400000000, 0.0000000000000000 ] - [ -0.0052551800000000, 0.0015489000000000, -0.0000454000000000 ] - [ 0.0024599900000000, 0.0011270300000000, 0.0029937300000000 ] - [ 0.0024696400000000, 0.0020012500000000, -0.0029785800000000 ] - [ -0.0014162800000000, 0.0015589900000000, 0.0000000000000000 ] - [ 0.0006918100000000, 0.0013977200000000, 0.0000000000000000 ] - [ 0.0006928300000000, 0.0017171200000000, 0.0000000000000000 ] - 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