# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81ebae6d-aeef-4847-9959-41e372d68a9b/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(HoTe2)2 / Pnma (62) / materials id 17273](https://mdr.nims.go.jp/datasets/86b119dd-8770-4264-beb4-14f5c1934bec) ## 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: - [ 13.576344530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.400487870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.967045900000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.974928100000000, 0.250000000000000, 0.283686730000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.025071900000000, 0.750000000000000, 0.716313270000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.474928100000000, 0.250000000000000, 0.216313270000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.525071900000000, 0.750000000000000, 0.783686730000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.870867370000000, 0.250000000000000, 0.527357570000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.129132630000000, 0.750000000000000, 0.472642430000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.370867370000000, 0.250000000000000, 0.972642430000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.629132630000000, 0.750000000000000, 0.027357570000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.793027660000000, 0.250000000000000, 0.838735450000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.206972340000000, 0.750000000000000, 0.161264550000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.293027660000000, 0.250000000000000, 0.661264550000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.706972340000000, 0.750000000000000, 0.338735450000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.911469550000000, 0.750000000000000, 0.077688100000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.088530450000000, 0.250000000000000, 0.922311900000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.411469550000000, 0.750000000000000, 0.422311900000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.588530450000000, 0.250000000000000, 0.577688100000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.758937090000000, 0.750000000000000, 0.668921230000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.241062910000000, 0.250000000000000, 0.331078770000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.258937090000000, 0.750000000000000, 0.831078770000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.741062910000000, 0.250000000000000, 0.168921230000000 ] mass: 137.327000 - symbol: Ho # 21 coordinates: [ 0.578867930000000, 0.250000000000000, 0.903580510000000 ] mass: 164.930320 - symbol: Ho # 22 coordinates: [ 0.421132070000000, 0.750000000000000, 0.096419490000000 ] mass: 164.930320 - symbol: Ho # 23 coordinates: [ 0.078867930000000, 0.250000000000000, 0.596419490000000 ] mass: 164.930320 - symbol: Ho # 24 coordinates: [ 0.921132070000000, 0.750000000000000, 0.403580510000000 ] mass: 164.930320 - symbol: Ho # 25 coordinates: [ 0.438173540000000, 0.750000000000000, 0.609119960000000 ] mass: 164.930320 - symbol: Ho # 26 coordinates: [ 0.561826460000000, 0.250000000000000, 0.390880040000000 ] mass: 164.930320 - symbol: Ho # 27 coordinates: [ 0.938173540000000, 0.750000000000000, 0.890880040000000 ] mass: 164.930320 - symbol: Ho # 28 coordinates: [ 0.061826460000000, 0.250000000000000, 0.109119960000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.073657529667892, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.227247530169876, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.062628992630378 ] # c*unit_cell: lattice: - [ 13.576344530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.400487870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.967045900000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.974928100000000, 0.250000000000000, 0.283686730000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.025071900000000, 0.750000000000000, 0.716313270000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.474928100000000, 0.250000000000000, 0.216313270000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.525071900000000, 0.750000000000000, 0.783686730000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.870867370000000, 0.250000000000000, 0.527357570000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.129132630000000, 0.750000000000000, 0.472642430000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.370867370000000, 0.250000000000000, 0.972642430000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.629132630000000, 0.750000000000000, 0.027357570000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.793027660000000, 0.250000000000000, 0.838735450000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.206972340000000, 0.750000000000000, 0.161264550000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.293027660000000, 0.250000000000000, 0.661264550000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.706972340000000, 0.750000000000000, 0.338735450000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.911469550000000, 0.750000000000000, 0.077688100000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.088530450000000, 0.250000000000000, 0.922311900000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.411469550000000, 0.750000000000000, 0.422311900000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.588530450000000, 0.250000000000000, 0.577688100000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.758937090000000, 0.750000000000000, 0.668921230000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.241062910000000, 0.250000000000000, 0.331078770000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.258937090000000, 0.750000000000000, 0.831078770000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.741062910000000, 0.250000000000000, 0.168921230000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ho # 21 coordinates: [ 0.578867930000000, 0.250000000000000, 0.903580510000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 22 coordinates: [ 0.421132070000000, 0.750000000000000, 0.096419490000000 ] mass: 164.930320 reduced_to: 22 - symbol: Ho # 23 coordinates: [ 0.078867930000000, 0.250000000000000, 0.596419490000000 ] mass: 164.930320 reduced_to: 23 - symbol: Ho # 24 coordinates: [ 0.921132070000000, 0.750000000000000, 0.403580510000000 ] mass: 164.930320 reduced_to: 24 - symbol: Ho # 25 coordinates: [ 0.438173540000000, 0.750000000000000, 0.609119960000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 26 coordinates: [ 0.561826460000000, 0.250000000000000, 0.390880040000000 ] mass: 164.930320 reduced_to: 26 - symbol: Ho # 27 coordinates: [ 0.938173540000000, 0.750000000000000, 0.890880040000000 ] mass: 164.930320 reduced_to: 27 - symbol: Ho # 28 coordinates: [ 0.061826460000000, 0.250000000000000, 0.109119960000000 ] mass: 164.930320 reduced_to: 28supercell: lattice: - [ 13.576344530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.601951480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.967045900000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.974928100000000, 0.062500000000000, 0.283686730000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.974928100000000, 0.312500000000000, 0.283686730000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.974928100000000, 0.562500000000000, 0.283686730000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.974928100000000, 0.812500000000000, 0.283686730000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.025071900000000, 0.187500000000000, 0.716313270000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.025071900000000, 0.437500000000000, 0.716313270000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.025071900000000, 0.687500000000000, 0.716313270000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.025071900000000, 0.937500000000000, 0.716313270000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 9 coordinates: [ 0.474928100000000, 0.062500000000000, 0.216313270000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.474928100000000, 0.312500000000000, 0.216313270000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.474928100000000, 0.562500000000000, 0.216313270000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.474928100000000, 0.812500000000000, 0.216313270000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.525071900000000, 0.187500000000000, 0.783686730000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.525071900000000, 0.437500000000000, 0.783686730000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.525071900000000, 0.687500000000000, 0.783686730000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 16 coordinates: [ 0.525071900000000, 0.937500000000000, 0.783686730000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.870867370000000, 0.062500000000000, 0.527357570000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.870867370000000, 0.312500000000000, 0.527357570000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.870867370000000, 0.562500000000000, 0.527357570000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.870867370000000, 0.812500000000000, 0.527357570000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.129132630000000, 0.187500000000000, 0.472642430000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.129132630000000, 0.437500000000000, 0.472642430000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.129132630000000, 0.687500000000000, 0.472642430000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.129132630000000, 0.937500000000000, 0.472642430000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.370867370000000, 0.062500000000000, 0.972642430000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.370867370000000, 0.312500000000000, 0.972642430000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.370867370000000, 0.562500000000000, 0.972642430000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.370867370000000, 0.812500000000000, 0.972642430000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.629132630000000, 0.187500000000000, 0.027357570000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.629132630000000, 0.437500000000000, 0.027357570000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.629132630000000, 0.687500000000000, 0.027357570000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.629132630000000, 0.937500000000000, 0.027357570000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.793027660000000, 0.062500000000000, 0.838735450000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.793027660000000, 0.312500000000000, 0.838735450000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.793027660000000, 0.562500000000000, 0.838735450000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.793027660000000, 0.812500000000000, 0.838735450000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.206972340000000, 0.187500000000000, 0.161264550000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.206972340000000, 0.437500000000000, 0.161264550000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.206972340000000, 0.687500000000000, 0.161264550000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.206972340000000, 0.937500000000000, 0.161264550000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.293027660000000, 0.062500000000000, 0.661264550000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.293027660000000, 0.312500000000000, 0.661264550000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.293027660000000, 0.562500000000000, 0.661264550000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.293027660000000, 0.812500000000000, 0.661264550000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.706972340000000, 0.187500000000000, 0.338735450000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.706972340000000, 0.437500000000000, 0.338735450000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.706972340000000, 0.687500000000000, 0.338735450000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.706972340000000, 0.937500000000000, 0.338735450000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.911469550000000, 0.187500000000000, 0.077688100000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.911469550000000, 0.437500000000000, 0.077688100000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.911469550000000, 0.687500000000000, 0.077688100000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.911469550000000, 0.937500000000000, 0.077688100000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.088530450000000, 0.062500000000000, 0.922311900000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.088530450000000, 0.312500000000000, 0.922311900000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.088530450000000, 0.562500000000000, 0.922311900000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.088530450000000, 0.812500000000000, 0.922311900000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.411469550000000, 0.187500000000000, 0.422311900000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.411469550000000, 0.437500000000000, 0.422311900000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.411469550000000, 0.687500000000000, 0.422311900000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.411469550000000, 0.937500000000000, 0.422311900000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.588530450000000, 0.062500000000000, 0.577688100000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.588530450000000, 0.312500000000000, 0.577688100000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.588530450000000, 0.562500000000000, 0.577688100000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.588530450000000, 0.812500000000000, 0.577688100000000 ] mass: 127.600000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.758937090000000, 0.187500000000000, 0.668921230000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.758937090000000, 0.437500000000000, 0.668921230000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.758937090000000, 0.687500000000000, 0.668921230000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.758937090000000, 0.937500000000000, 0.668921230000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.241062910000000, 0.062500000000000, 0.331078770000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.241062910000000, 0.312500000000000, 0.331078770000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.241062910000000, 0.562500000000000, 0.331078770000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.241062910000000, 0.812500000000000, 0.331078770000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.258937090000000, 0.187500000000000, 0.831078770000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.258937090000000, 0.437500000000000, 0.831078770000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.258937090000000, 0.687500000000000, 0.831078770000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.258937090000000, 0.937500000000000, 0.831078770000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.741062910000000, 0.062500000000000, 0.168921230000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.741062910000000, 0.312500000000000, 0.168921230000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.741062910000000, 0.562500000000000, 0.168921230000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.741062910000000, 0.812500000000000, 0.168921230000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ho # 81 coordinates: [ 0.578867930000000, 0.062500000000000, 0.903580510000000 ] mass: 164.930320 reduced_to: 81 - symbol: Ho # 82 coordinates: [ 0.578867930000000, 0.312500000000000, 0.903580510000000 ] mass: 164.930320 reduced_to: 81 - symbol: Ho # 83 coordinates: [ 0.578867930000000, 0.562500000000000, 0.903580510000000 ] mass: 164.930320 reduced_to: 81 - symbol: Ho # 84 coordinates: [ 0.578867930000000, 0.812500000000000, 0.903580510000000 ] mass: 164.930320 reduced_to: 81 - symbol: Ho # 85 coordinates: [ 0.421132070000000, 0.187500000000000, 0.096419490000000 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 86 coordinates: [ 0.421132070000000, 0.437500000000000, 0.096419490000000 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 87 coordinates: [ 0.421132070000000, 0.687500000000000, 0.096419490000000 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 88 coordinates: [ 0.421132070000000, 0.937500000000000, 0.096419490000000 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 89 coordinates: [ 0.078867930000000, 0.062500000000000, 0.596419490000000 ] mass: 164.930320 reduced_to: 89 - symbol: Ho # 90 coordinates: [ 0.078867930000000, 0.312500000000000, 0.596419490000000 ] mass: 164.930320 reduced_to: 89 - symbol: Ho # 91 coordinates: [ 0.078867930000000, 0.562500000000000, 0.596419490000000 ] mass: 164.930320 reduced_to: 89 - symbol: Ho # 92 coordinates: [ 0.078867930000000, 0.812500000000000, 0.596419490000000 ] mass: 164.930320 reduced_to: 89 - symbol: Ho # 93 coordinates: [ 0.921132070000000, 0.187500000000000, 0.403580510000000 ] mass: 164.930320 reduced_to: 93 - symbol: Ho # 94 coordinates: [ 0.921132070000000, 0.437500000000000, 0.403580510000000 ] mass: 164.930320 reduced_to: 93 - symbol: Ho # 95 coordinates: [ 0.921132070000000, 0.687500000000000, 0.403580510000000 ] mass: 164.930320 reduced_to: 93 - symbol: Ho # 96 coordinates: [ 0.921132070000000, 0.937500000000000, 0.403580510000000 ] mass: 164.930320 reduced_to: 93 - symbol: Ho # 97 coordinates: [ 0.438173540000000, 0.187500000000000, 0.609119960000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 98 coordinates: [ 0.438173540000000, 0.437500000000000, 0.609119960000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 99 coordinates: [ 0.438173540000000, 0.687500000000000, 0.609119960000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 100 coordinates: [ 0.438173540000000, 0.937500000000000, 0.609119960000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 101 coordinates: [ 0.561826460000000, 0.062500000000000, 0.390880040000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 102 coordinates: [ 0.561826460000000, 0.312500000000000, 0.390880040000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 103 coordinates: [ 0.561826460000000, 0.562500000000000, 0.390880040000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 104 coordinates: [ 0.561826460000000, 0.812500000000000, 0.390880040000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 105 coordinates: [ 0.938173540000000, 0.187500000000000, 0.890880040000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 106 coordinates: [ 0.938173540000000, 0.437500000000000, 0.890880040000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 107 coordinates: [ 0.938173540000000, 0.687500000000000, 0.890880040000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 108 coordinates: [ 0.938173540000000, 0.937500000000000, 0.890880040000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 109 coordinates: [ 0.061826460000000, 0.062500000000000, 0.109119960000000 ] mass: 164.930320 reduced_to: 109 - symbol: Ho # 110 coordinates: [ 0.061826460000000, 0.312500000000000, 0.109119960000000 ] mass: 164.930320 reduced_to: 109 - symbol: Ho # 111 coordinates: [ 0.061826460000000, 0.562500000000000, 0.109119960000000 ] mass: 164.930320 reduced_to: 109 - symbol: Ho # 112 coordinates: [ 0.061826460000000, 0.812500000000000, 0.109119960000000 ] mass: 164.930320 reduced_to: 109born_effective_charge:- # 1 (Te) - [ -1.967316860000000, 0.000000000000000, 0.562257850000000 ] - [ 0.000000000000000, -2.835235330000000, 0.000000000000000 ] - [ 0.772549960000000, 0.000000000000000, -3.733128150000000 ]- # 2 (Te) - [ -1.967316860000000, 0.000000000000000, 0.562257850000000 ] - [ 0.000000000000000, -2.835235330000000, 0.000000000000000 ] - [ 0.772549960000000, 0.000000000000000, -3.733128150000000 ]- # 3 (Te) - [ -1.967316860000000, 0.000000000000000, -0.562257850000000 ] - [ 0.000000000000000, -2.835235330000000, 0.000000000000000 ] - [ -0.772549960000000, 0.000000000000000, -3.733128150000000 ]- # 4 (Te) - [ -1.967316860000000, 0.000000000000000, -0.562257850000000 ] - [ 0.000000000000000, -2.835235330000000, 0.000000000000000 ] - [ -0.772549960000000, 0.000000000000000, -3.733128150000000 ]- # 5 (Te) - [ -2.381782270000000, 0.000000000000000, 0.155812930000000 ] - [ 0.000000000000000, -3.363793010000000, 0.000000000000000 ] - [ 0.161322440000000, 0.000000000000000, -2.939710420000000 ]- # 6 (Te) - [ -2.381782270000000, 0.000000000000000, 0.155812930000000 ] - [ 0.000000000000000, -3.363793010000000, 0.000000000000000 ] - [ 0.161322440000000, 0.000000000000000, -2.939710420000000 ]- # 7 (Te) - [ -2.381782270000000, 0.000000000000000, -0.155812930000000 ] - [ 0.000000000000000, -3.363793010000000, 0.000000000000000 ] - [ -0.161322440000000, 0.000000000000000, -2.939710420000000 ]- # 8 (Te) - [ -2.381782270000000, 0.000000000000000, -0.155812930000000 ] - [ 0.000000000000000, -3.363793010000000, 0.000000000000000 ] - [ -0.161322440000000, 0.000000000000000, -2.939710420000000 ]- # 9 (Te) - 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