# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cfa4e494-4fd8-40f1-883f-e784d2f21c4e/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 Ba(DyTe2)2 / Pnma (62) / materials id 17927](https://mdr.nims.go.jp/datasets/93d653dd-ca40-4ce0-8698-bc40fbaebd2f) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.593373189999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.414051020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.016830120000002 ] # c points: - symbol: Te # 1 coordinates: [ 0.975288450000000, 0.250000000000000, 0.283536080000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.024711550000000, 0.750000000000000, 0.716463920000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.475288450000000, 0.250000000000000, 0.216463920000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.524711550000000, 0.750000000000000, 0.783536080000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.870187610000000, 0.250000000000000, 0.527298620000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.129812390000000, 0.750000000000000, 0.472701380000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.370187610000000, 0.250000000000000, 0.972701380000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.629812390000000, 0.750000000000000, 0.027298620000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.792725470000000, 0.250000000000000, 0.837445950000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.207274530000000, 0.750000000000000, 0.162554050000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.292725470000000, 0.250000000000000, 0.662554050000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.707274530000000, 0.750000000000000, 0.337445950000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.911615280000000, 0.750000000000000, 0.078144860000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.088384720000000, 0.250000000000000, 0.921855140000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.411615280000000, 0.750000000000000, 0.421855140000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.588384720000000, 0.250000000000000, 0.578144860000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.758786350000000, 0.750000000000000, 0.668619060000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.241213650000000, 0.250000000000000, 0.331380940000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.258786350000000, 0.750000000000000, 0.831380940000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.741213650000000, 0.250000000000000, 0.168619060000000 ] mass: 137.327000 - symbol: Dy # 21 coordinates: [ 0.578666440000000, 0.250000000000000, 0.903464660000000 ] mass: 162.500000 - symbol: Dy # 22 coordinates: [ 0.421333560000000, 0.750000000000000, 0.096535340000000 ] mass: 162.500000 - symbol: Dy # 23 coordinates: [ 0.078666440000000, 0.250000000000000, 0.596535340000000 ] mass: 162.500000 - symbol: Dy # 24 coordinates: [ 0.921333560000000, 0.750000000000000, 0.403464660000000 ] mass: 162.500000 - symbol: Dy # 25 coordinates: [ 0.437400150000000, 0.750000000000000, 0.608909690000000 ] mass: 162.500000 - symbol: Dy # 26 coordinates: [ 0.562599850000000, 0.250000000000000, 0.391090310000000 ] mass: 162.500000 - symbol: Dy # 27 coordinates: [ 0.937400150000000, 0.750000000000000, 0.891090310000000 ] mass: 162.500000 - symbol: Dy # 28 coordinates: [ 0.062599850000000, 0.250000000000000, 0.108909690000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.073565257572392, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.226549261770880, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.062434326424635 ] # c*unit_cell: lattice: - [ 13.593373189999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.414051020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.016830120000002 ] # c points: - symbol: Te # 1 coordinates: [ 0.975288450000000, 0.250000000000000, 0.283536080000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.024711550000000, 0.750000000000000, 0.716463920000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.475288450000000, 0.250000000000000, 0.216463920000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.524711550000000, 0.750000000000000, 0.783536080000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.870187610000000, 0.250000000000000, 0.527298620000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.129812390000000, 0.750000000000000, 0.472701380000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.370187610000000, 0.250000000000000, 0.972701380000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.629812390000000, 0.750000000000000, 0.027298620000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.792725470000000, 0.250000000000000, 0.837445950000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.207274530000000, 0.750000000000000, 0.162554050000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.292725470000000, 0.250000000000000, 0.662554050000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.707274530000000, 0.750000000000000, 0.337445950000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.911615280000000, 0.750000000000000, 0.078144860000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.088384720000000, 0.250000000000000, 0.921855140000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.411615280000000, 0.750000000000000, 0.421855140000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.588384720000000, 0.250000000000000, 0.578144860000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.758786350000000, 0.750000000000000, 0.668619060000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.241213650000000, 0.250000000000000, 0.331380940000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.258786350000000, 0.750000000000000, 0.831380940000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.741213650000000, 0.250000000000000, 0.168619060000000 ] mass: 137.327000 reduced_to: 20 - symbol: Dy # 21 coordinates: [ 0.578666440000000, 0.250000000000000, 0.903464660000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 22 coordinates: [ 0.421333560000000, 0.750000000000000, 0.096535340000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 23 coordinates: [ 0.078666440000000, 0.250000000000000, 0.596535340000000 ] mass: 162.500000 reduced_to: 23 - symbol: Dy # 24 coordinates: [ 0.921333560000000, 0.750000000000000, 0.403464660000000 ] mass: 162.500000 reduced_to: 24 - symbol: Dy # 25 coordinates: [ 0.437400150000000, 0.750000000000000, 0.608909690000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.562599850000000, 0.250000000000000, 0.391090310000000 ] mass: 162.500000 reduced_to: 26 - symbol: Dy # 27 coordinates: [ 0.937400150000000, 0.750000000000000, 0.891090310000000 ] mass: 162.500000 reduced_to: 27 - symbol: Dy # 28 coordinates: [ 0.062599850000000, 0.250000000000000, 0.108909690000000 ] mass: 162.500000 reduced_to: 28supercell: lattice: - [ 13.593373189999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.656204079999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.016830120000002 ] # c points: - symbol: Te # 1 coordinates: [ 0.975288450000000, 0.062500000000000, 0.283536080000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.975288450000000, 0.312500000000000, 0.283536080000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.975288450000000, 0.562500000000000, 0.283536080000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.975288450000000, 0.812500000000000, 0.283536080000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.024711550000000, 0.187500000000000, 0.716463920000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.024711550000000, 0.437500000000000, 0.716463920000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.024711550000000, 0.687500000000000, 0.716463920000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.024711550000000, 0.937500000000000, 0.716463920000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 9 coordinates: [ 0.475288450000000, 0.062500000000000, 0.216463920000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.475288450000000, 0.312500000000000, 0.216463920000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.475288450000000, 0.562500000000000, 0.216463920000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.475288450000000, 0.812500000000000, 0.216463920000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.524711550000000, 0.187500000000000, 0.783536080000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.524711550000000, 0.437500000000000, 0.783536080000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.524711550000000, 0.687500000000000, 0.783536080000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 16 coordinates: [ 0.524711550000000, 0.937500000000000, 0.783536080000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.870187610000000, 0.062500000000000, 0.527298620000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.870187610000000, 0.312500000000000, 0.527298620000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.870187610000000, 0.562500000000000, 0.527298620000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.870187610000000, 0.812500000000000, 0.527298620000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.129812390000000, 0.187500000000000, 0.472701380000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.129812390000000, 0.437500000000000, 0.472701380000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.129812390000000, 0.687500000000000, 0.472701380000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.129812390000000, 0.937500000000000, 0.472701380000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.370187610000000, 0.062500000000000, 0.972701380000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.370187610000000, 0.312500000000000, 0.972701380000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.370187610000000, 0.562500000000000, 0.972701380000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.370187610000000, 0.812500000000000, 0.972701380000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.629812390000000, 0.187500000000000, 0.027298620000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.629812390000000, 0.437500000000000, 0.027298620000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.629812390000000, 0.687500000000000, 0.027298620000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.629812390000000, 0.937500000000000, 0.027298620000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.792725470000000, 0.062500000000000, 0.837445950000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.792725470000000, 0.312500000000000, 0.837445950000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.792725470000000, 0.562500000000000, 0.837445950000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.792725470000000, 0.812500000000000, 0.837445950000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.207274530000000, 0.187500000000000, 0.162554050000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.207274530000000, 0.437500000000000, 0.162554050000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.207274530000000, 0.687500000000000, 0.162554050000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.207274530000000, 0.937500000000000, 0.162554050000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.292725470000000, 0.062500000000000, 0.662554050000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.292725470000000, 0.312500000000000, 0.662554050000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.292725470000000, 0.562500000000000, 0.662554050000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.292725470000000, 0.812500000000000, 0.662554050000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.707274530000000, 0.187500000000000, 0.337445950000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.707274530000000, 0.437500000000000, 0.337445950000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.707274530000000, 0.687500000000000, 0.337445950000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.707274530000000, 0.937500000000000, 0.337445950000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.911615280000000, 0.187500000000000, 0.078144860000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.911615280000000, 0.437500000000000, 0.078144860000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.911615280000000, 0.687500000000000, 0.078144860000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.911615280000000, 0.937500000000000, 0.078144860000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.088384720000000, 0.062500000000000, 0.921855140000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.088384720000000, 0.312500000000000, 0.921855140000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.088384720000000, 0.562500000000000, 0.921855140000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.088384720000000, 0.812500000000000, 0.921855140000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.411615280000000, 0.187500000000000, 0.421855140000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.411615280000000, 0.437500000000000, 0.421855140000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.411615280000000, 0.687500000000000, 0.421855140000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.411615280000000, 0.937500000000000, 0.421855140000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.588384720000000, 0.062500000000000, 0.578144860000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.588384720000000, 0.312500000000000, 0.578144860000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.588384720000000, 0.562500000000000, 0.578144860000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.588384720000000, 0.812500000000000, 0.578144860000000 ] mass: 127.600000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.758786350000000, 0.187500000000000, 0.668619060000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.758786350000000, 0.437500000000000, 0.668619060000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.758786350000000, 0.687500000000000, 0.668619060000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.758786350000000, 0.937500000000000, 0.668619060000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.241213650000000, 0.062500000000000, 0.331380940000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.241213650000000, 0.312500000000000, 0.331380940000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.241213650000000, 0.562500000000000, 0.331380940000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.241213650000000, 0.812500000000000, 0.331380940000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.258786350000000, 0.187500000000000, 0.831380940000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.258786350000000, 0.437500000000000, 0.831380940000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.258786350000000, 0.687500000000000, 0.831380940000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.258786350000000, 0.937500000000000, 0.831380940000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.741213650000000, 0.062500000000000, 0.168619060000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.741213650000000, 0.312500000000000, 0.168619060000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.741213650000000, 0.562500000000000, 0.168619060000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.741213650000000, 0.812500000000000, 0.168619060000000 ] mass: 137.327000 reduced_to: 77 - symbol: Dy # 81 coordinates: [ 0.578666440000000, 0.062500000000000, 0.903464660000000 ] mass: 162.500000 reduced_to: 81 - symbol: Dy # 82 coordinates: [ 0.578666440000000, 0.312500000000000, 0.903464660000000 ] mass: 162.500000 reduced_to: 81 - symbol: Dy # 83 coordinates: [ 0.578666440000000, 0.562500000000000, 0.903464660000000 ] mass: 162.500000 reduced_to: 81 - symbol: Dy # 84 coordinates: [ 0.578666440000000, 0.812500000000000, 0.903464660000000 ] mass: 162.500000 reduced_to: 81 - symbol: Dy # 85 coordinates: [ 0.421333560000000, 0.187500000000000, 0.096535340000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 86 coordinates: [ 0.421333560000000, 0.437500000000000, 0.096535340000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 87 coordinates: [ 0.421333560000000, 0.687500000000000, 0.096535340000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 88 coordinates: [ 0.421333560000000, 0.937500000000000, 0.096535340000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 89 coordinates: [ 0.078666440000000, 0.062500000000000, 0.596535340000000 ] mass: 162.500000 reduced_to: 89 - symbol: Dy # 90 coordinates: [ 0.078666440000000, 0.312500000000000, 0.596535340000000 ] mass: 162.500000 reduced_to: 89 - symbol: Dy # 91 coordinates: [ 0.078666440000000, 0.562500000000000, 0.596535340000000 ] mass: 162.500000 reduced_to: 89 - symbol: Dy # 92 coordinates: [ 0.078666440000000, 0.812500000000000, 0.596535340000000 ] mass: 162.500000 reduced_to: 89 - symbol: Dy # 93 coordinates: [ 0.921333560000000, 0.187500000000000, 0.403464660000000 ] mass: 162.500000 reduced_to: 93 - symbol: Dy # 94 coordinates: [ 0.921333560000000, 0.437500000000000, 0.403464660000000 ] mass: 162.500000 reduced_to: 93 - symbol: Dy # 95 coordinates: [ 0.921333560000000, 0.687500000000000, 0.403464660000000 ] mass: 162.500000 reduced_to: 93 - symbol: Dy # 96 coordinates: [ 0.921333560000000, 0.937500000000000, 0.403464660000000 ] mass: 162.500000 reduced_to: 93 - symbol: Dy # 97 coordinates: [ 0.437400150000000, 0.187500000000000, 0.608909690000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 98 coordinates: [ 0.437400150000000, 0.437500000000000, 0.608909690000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 99 coordinates: [ 0.437400150000000, 0.687500000000000, 0.608909690000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 100 coordinates: [ 0.437400150000000, 0.937500000000000, 0.608909690000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 101 coordinates: [ 0.562599850000000, 0.062500000000000, 0.391090310000000 ] mass: 162.500000 reduced_to: 101 - symbol: Dy # 102 coordinates: [ 0.562599850000000, 0.312500000000000, 0.391090310000000 ] mass: 162.500000 reduced_to: 101 - symbol: Dy # 103 coordinates: [ 0.562599850000000, 0.562500000000000, 0.391090310000000 ] mass: 162.500000 reduced_to: 101 - symbol: Dy # 104 coordinates: [ 0.562599850000000, 0.812500000000000, 0.391090310000000 ] mass: 162.500000 reduced_to: 101 - symbol: Dy # 105 coordinates: [ 0.937400150000000, 0.187500000000000, 0.891090310000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 106 coordinates: [ 0.937400150000000, 0.437500000000000, 0.891090310000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 107 coordinates: [ 0.937400150000000, 0.687500000000000, 0.891090310000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 108 coordinates: [ 0.937400150000000, 0.937500000000000, 0.891090310000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 109 coordinates: [ 0.062599850000000, 0.062500000000000, 0.108909690000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 110 coordinates: [ 0.062599850000000, 0.312500000000000, 0.108909690000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 111 coordinates: [ 0.062599850000000, 0.562500000000000, 0.108909690000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 112 coordinates: [ 0.062599850000000, 0.812500000000000, 0.108909690000000 ] mass: 162.500000 reduced_to: 109born_effective_charge:- # 1 (Te) - [ -1.967997290000000, 0.000000000000000, 0.560271450000000 ] - [ 0.000000000000000, -2.861750820000000, 0.000000000000000 ] - [ 0.779743030000000, 0.000000000000000, -3.759513360000000 ]- # 2 (Te) - [ -1.967997290000000, 0.000000000000000, 0.560271450000000 ] - [ 0.000000000000000, -2.861750820000000, 0.000000000000000 ] - [ 0.779743030000000, 0.000000000000000, -3.759513360000000 ]- # 3 (Te) - [ -1.967997290000000, 0.000000000000000, -0.560271450000000 ] - [ 0.000000000000000, -2.861750820000000, 0.000000000000000 ] - [ -0.779743030000000, 0.000000000000000, -3.759513360000000 ]- # 4 (Te) - [ -1.967997290000000, 0.000000000000000, -0.560271450000000 ] - [ 0.000000000000000, -2.861750820000000, 0.000000000000000 ] - [ -0.779743030000000, 0.000000000000000, -3.759513360000000 ]- # 5 (Te) - [ -2.407903110000000, 0.000000000000000, 0.146709470000000 ] - [ 0.000000000000000, -3.385565860000000, 0.000000000000000 ] - [ 0.155001870000000, 0.000000000000000, -2.962522510000000 ]- # 6 (Te) - [ -2.407903110000000, 0.000000000000000, 0.146709470000000 ] - [ 0.000000000000000, -3.385565860000000, 0.000000000000000 ] - [ 0.155001870000000, 0.000000000000000, -2.962522510000000 ]- # 7 (Te) - [ -2.407903110000000, 0.000000000000000, -0.146709470000000 ] - [ 0.000000000000000, -3.385565860000000, 0.000000000000000 ] - [ -0.155001870000000, 0.000000000000000, -2.962522510000000 ]- # 8 (Te) - [ -2.407903110000000, 0.000000000000000, -0.146709470000000 ] - [ 0.000000000000000, -3.385565860000000, 0.000000000000000 ] - [ -0.155001870000000, 0.000000000000000, -2.962522510000000 ]- # 9 (Te) - 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