# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/260bbadf-d73b-4abd-a5f2-d241adc0099c/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(TmTe2)2 / Pnma (62) / materials id 18196](https://mdr.nims.go.jp/datasets/150d1353-1689-4521-9d68-0f10d13365ce) ## 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: - [ 13.538959300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.376720300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.878577180000001 ] # c points: - symbol: Te # 1 coordinates: [ 0.474428610000000, 0.250000000000000, 0.283915600000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.525571390000000, 0.750000000000000, 0.716084400000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.974428610000000, 0.250000000000000, 0.216084400000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.025571390000000, 0.750000000000000, 0.783915600000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.371999550000000, 0.250000000000000, 0.527298270000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.628000450000000, 0.750000000000000, 0.472701730000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.871999550000000, 0.250000000000000, 0.972701730000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.128000450000000, 0.750000000000000, 0.027298270000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.293480950000000, 0.250000000000000, 0.840869070000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.706519050000000, 0.750000000000000, 0.159130930000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.793480950000000, 0.250000000000000, 0.659130930000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.206519050000000, 0.750000000000000, 0.340869070000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.411452710000000, 0.750000000000000, 0.076935520000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.588547290000000, 0.250000000000000, 0.923064480000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.911452710000000, 0.750000000000000, 0.423064480000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.088547290000000, 0.250000000000000, 0.576935520000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.259113730000000, 0.750000000000000, 0.669342510000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.740886270000000, 0.250000000000000, 0.330657490000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.759113730000000, 0.750000000000000, 0.830657490000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.240886270000000, 0.250000000000000, 0.169342510000000 ] mass: 137.327000 - symbol: Tm # 21 coordinates: [ 0.079154180000000, 0.250000000000000, 0.903702050000000 ] mass: 168.934210 - symbol: Tm # 22 coordinates: [ 0.920845820000000, 0.750000000000000, 0.096297950000000 ] mass: 168.934210 - symbol: Tm # 23 coordinates: [ 0.579154180000000, 0.250000000000000, 0.596297950000000 ] mass: 168.934210 - symbol: Tm # 24 coordinates: [ 0.420845820000000, 0.750000000000000, 0.403702050000000 ] mass: 168.934210 - symbol: Tm # 25 coordinates: [ 0.939264150000000, 0.750000000000000, 0.609475870000000 ] mass: 168.934210 - symbol: Tm # 26 coordinates: [ 0.060735850000000, 0.250000000000000, 0.390524130000000 ] mass: 168.934210 - symbol: Tm # 27 coordinates: [ 0.439264150000000, 0.750000000000000, 0.890524130000000 ] mass: 168.934210 - symbol: Tm # 28 coordinates: [ 0.560735850000000, 0.250000000000000, 0.109475870000000 ] mass: 168.934210 reciprocal_lattice: # without 2pi - [ 0.073860920757772, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.228481587000202, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.062977934903359 ] # c*unit_cell: lattice: - [ 13.538959300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.376720300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.878577180000001 ] # c points: - symbol: Te # 1 coordinates: [ 0.474428610000000, 0.250000000000000, 0.283915600000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.525571390000000, 0.750000000000000, 0.716084400000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.974428610000000, 0.250000000000000, 0.216084400000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.025571390000000, 0.750000000000000, 0.783915600000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.371999550000000, 0.250000000000000, 0.527298270000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.628000450000000, 0.750000000000000, 0.472701730000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.871999550000000, 0.250000000000000, 0.972701730000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.128000450000000, 0.750000000000000, 0.027298270000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.293480950000000, 0.250000000000000, 0.840869070000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.706519050000000, 0.750000000000000, 0.159130930000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.793480950000000, 0.250000000000000, 0.659130930000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.206519050000000, 0.750000000000000, 0.340869070000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.411452710000000, 0.750000000000000, 0.076935520000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.588547290000000, 0.250000000000000, 0.923064480000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.911452710000000, 0.750000000000000, 0.423064480000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.088547290000000, 0.250000000000000, 0.576935520000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.259113730000000, 0.750000000000000, 0.669342510000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.740886270000000, 0.250000000000000, 0.330657490000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.759113730000000, 0.750000000000000, 0.830657490000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.240886270000000, 0.250000000000000, 0.169342510000000 ] mass: 137.327000 reduced_to: 20 - symbol: Tm # 21 coordinates: [ 0.079154180000000, 0.250000000000000, 0.903702050000000 ] mass: 168.934210 reduced_to: 21 - symbol: Tm # 22 coordinates: [ 0.920845820000000, 0.750000000000000, 0.096297950000000 ] mass: 168.934210 reduced_to: 22 - symbol: Tm # 23 coordinates: [ 0.579154180000000, 0.250000000000000, 0.596297950000000 ] mass: 168.934210 reduced_to: 23 - symbol: Tm # 24 coordinates: [ 0.420845820000000, 0.750000000000000, 0.403702050000000 ] mass: 168.934210 reduced_to: 24 - symbol: Tm # 25 coordinates: [ 0.939264150000000, 0.750000000000000, 0.609475870000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 26 coordinates: [ 0.060735850000000, 0.250000000000000, 0.390524130000000 ] mass: 168.934210 reduced_to: 26 - symbol: Tm # 27 coordinates: [ 0.439264150000000, 0.750000000000000, 0.890524130000000 ] mass: 168.934210 reduced_to: 27 - symbol: Tm # 28 coordinates: [ 0.560735850000000, 0.250000000000000, 0.109475870000000 ] mass: 168.934210 reduced_to: 28supercell: lattice: - [ 13.538959300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.506881199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.878577180000001 ] # c points: - symbol: Te # 1 coordinates: [ 0.474428610000000, 0.062500000000000, 0.283915600000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.474428610000000, 0.312500000000000, 0.283915600000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.474428610000000, 0.562500000000000, 0.283915600000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.474428610000000, 0.812500000000000, 0.283915600000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.525571390000000, 0.187500000000000, 0.716084400000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.525571390000000, 0.437500000000000, 0.716084400000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.525571390000000, 0.687500000000000, 0.716084400000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.525571390000000, 0.937500000000000, 0.716084400000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 9 coordinates: [ 0.974428610000000, 0.062500000000000, 0.216084400000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.974428610000000, 0.312500000000000, 0.216084400000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.974428610000000, 0.562500000000000, 0.216084400000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.974428610000000, 0.812500000000000, 0.216084400000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.025571390000000, 0.187500000000000, 0.783915600000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.025571390000000, 0.437500000000000, 0.783915600000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.025571390000000, 0.687500000000000, 0.783915600000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 16 coordinates: [ 0.025571390000000, 0.937500000000000, 0.783915600000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.371999550000000, 0.062500000000000, 0.527298270000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.371999550000000, 0.312500000000000, 0.527298270000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.371999550000000, 0.562500000000000, 0.527298270000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.371999550000000, 0.812500000000000, 0.527298270000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.628000450000000, 0.187500000000000, 0.472701730000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.628000450000000, 0.437500000000000, 0.472701730000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.628000450000000, 0.687500000000000, 0.472701730000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.628000450000000, 0.937500000000000, 0.472701730000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.871999550000000, 0.062500000000000, 0.972701730000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.871999550000000, 0.312500000000000, 0.972701730000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.871999550000000, 0.562500000000000, 0.972701730000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.871999550000000, 0.812500000000000, 0.972701730000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.128000450000000, 0.187500000000000, 0.027298270000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.128000450000000, 0.437500000000000, 0.027298270000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.128000450000000, 0.687500000000000, 0.027298270000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.128000450000000, 0.937500000000000, 0.027298270000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.293480950000000, 0.062500000000000, 0.840869070000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.293480950000000, 0.312500000000000, 0.840869070000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.293480950000000, 0.562500000000000, 0.840869070000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.293480950000000, 0.812500000000000, 0.840869070000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.706519050000000, 0.187500000000000, 0.159130930000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.706519050000000, 0.437500000000000, 0.159130930000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.706519050000000, 0.687500000000000, 0.159130930000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.706519050000000, 0.937500000000000, 0.159130930000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.793480950000000, 0.062500000000000, 0.659130930000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.793480950000000, 0.312500000000000, 0.659130930000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.793480950000000, 0.562500000000000, 0.659130930000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.793480950000000, 0.812500000000000, 0.659130930000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.206519050000000, 0.187500000000000, 0.340869070000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.206519050000000, 0.437500000000000, 0.340869070000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.206519050000000, 0.687500000000000, 0.340869070000000 ] mass: 127.600000 reduced_to: 45 - 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symbol: Te # 57 coordinates: [ 0.911452710000000, 0.187500000000000, 0.423064480000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.911452710000000, 0.437500000000000, 0.423064480000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.911452710000000, 0.687500000000000, 0.423064480000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.911452710000000, 0.937500000000000, 0.423064480000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.088547290000000, 0.062500000000000, 0.576935520000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.088547290000000, 0.312500000000000, 0.576935520000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.088547290000000, 0.562500000000000, 0.576935520000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.088547290000000, 0.812500000000000, 0.576935520000000 ] mass: 127.600000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.259113730000000, 0.187500000000000, 0.669342510000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.259113730000000, 0.437500000000000, 0.669342510000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.259113730000000, 0.687500000000000, 0.669342510000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.259113730000000, 0.937500000000000, 0.669342510000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.740886270000000, 0.062500000000000, 0.330657490000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.740886270000000, 0.312500000000000, 0.330657490000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.740886270000000, 0.562500000000000, 0.330657490000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.740886270000000, 0.812500000000000, 0.330657490000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.759113730000000, 0.187500000000000, 0.830657490000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.759113730000000, 0.437500000000000, 0.830657490000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.759113730000000, 0.687500000000000, 0.830657490000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.759113730000000, 0.937500000000000, 0.830657490000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.240886270000000, 0.062500000000000, 0.169342510000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.240886270000000, 0.312500000000000, 0.169342510000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.240886270000000, 0.562500000000000, 0.169342510000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.240886270000000, 0.812500000000000, 0.169342510000000 ] mass: 137.327000 reduced_to: 77 - symbol: Tm # 81 coordinates: [ 0.079154180000000, 0.062500000000000, 0.903702050000000 ] mass: 168.934210 reduced_to: 81 - symbol: Tm # 82 coordinates: [ 0.079154180000000, 0.312500000000000, 0.903702050000000 ] mass: 168.934210 reduced_to: 81 - symbol: Tm # 83 coordinates: [ 0.079154180000000, 0.562500000000000, 0.903702050000000 ] mass: 168.934210 reduced_to: 81 - symbol: Tm # 84 coordinates: [ 0.079154180000000, 0.812500000000000, 0.903702050000000 ] mass: 168.934210 reduced_to: 81 - symbol: Tm # 85 coordinates: [ 0.920845820000000, 0.187500000000000, 0.096297950000000 ] mass: 168.934210 reduced_to: 85 - symbol: Tm # 86 coordinates: [ 0.920845820000000, 0.437500000000000, 0.096297950000000 ] mass: 168.934210 reduced_to: 85 - symbol: Tm # 87 coordinates: [ 0.920845820000000, 0.687500000000000, 0.096297950000000 ] mass: 168.934210 reduced_to: 85 - symbol: Tm # 88 coordinates: [ 0.920845820000000, 0.937500000000000, 0.096297950000000 ] mass: 168.934210 reduced_to: 85 - symbol: Tm # 89 coordinates: [ 0.579154180000000, 0.062500000000000, 0.596297950000000 ] mass: 168.934210 reduced_to: 89 - symbol: Tm # 90 coordinates: [ 0.579154180000000, 0.312500000000000, 0.596297950000000 ] mass: 168.934210 reduced_to: 89 - symbol: Tm # 91 coordinates: [ 0.579154180000000, 0.562500000000000, 0.596297950000000 ] mass: 168.934210 reduced_to: 89 - symbol: Tm # 92 coordinates: [ 0.579154180000000, 0.812500000000000, 0.596297950000000 ] mass: 168.934210 reduced_to: 89 - symbol: Tm # 93 coordinates: [ 0.420845820000000, 0.187500000000000, 0.403702050000000 ] mass: 168.934210 reduced_to: 93 - symbol: Tm # 94 coordinates: [ 0.420845820000000, 0.437500000000000, 0.403702050000000 ] mass: 168.934210 reduced_to: 93 - symbol: Tm # 95 coordinates: [ 0.420845820000000, 0.687500000000000, 0.403702050000000 ] mass: 168.934210 reduced_to: 93 - symbol: Tm # 96 coordinates: [ 0.420845820000000, 0.937500000000000, 0.403702050000000 ] mass: 168.934210 reduced_to: 93 - symbol: Tm # 97 coordinates: [ 0.939264150000000, 0.187500000000000, 0.609475870000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 98 coordinates: [ 0.939264150000000, 0.437500000000000, 0.609475870000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 99 coordinates: [ 0.939264150000000, 0.687500000000000, 0.609475870000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 100 coordinates: [ 0.939264150000000, 0.937500000000000, 0.609475870000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 101 coordinates: [ 0.060735850000000, 0.062500000000000, 0.390524130000000 ] mass: 168.934210 reduced_to: 101 - symbol: Tm # 102 coordinates: [ 0.060735850000000, 0.312500000000000, 0.390524130000000 ] mass: 168.934210 reduced_to: 101 - symbol: Tm # 103 coordinates: [ 0.060735850000000, 0.562500000000000, 0.390524130000000 ] mass: 168.934210 reduced_to: 101 - symbol: Tm # 104 coordinates: [ 0.060735850000000, 0.812500000000000, 0.390524130000000 ] mass: 168.934210 reduced_to: 101 - symbol: Tm # 105 coordinates: [ 0.439264150000000, 0.187500000000000, 0.890524130000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 106 coordinates: [ 0.439264150000000, 0.437500000000000, 0.890524130000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 107 coordinates: [ 0.439264150000000, 0.687500000000000, 0.890524130000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 108 coordinates: [ 0.439264150000000, 0.937500000000000, 0.890524130000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 109 coordinates: [ 0.560735850000000, 0.062500000000000, 0.109475870000000 ] mass: 168.934210 reduced_to: 109 - symbol: Tm # 110 coordinates: [ 0.560735850000000, 0.312500000000000, 0.109475870000000 ] mass: 168.934210 reduced_to: 109 - symbol: Tm # 111 coordinates: [ 0.560735850000000, 0.562500000000000, 0.109475870000000 ] mass: 168.934210 reduced_to: 109 - symbol: Tm # 112 coordinates: [ 0.560735850000000, 0.812500000000000, 0.109475870000000 ] mass: 168.934210 reduced_to: 109born_effective_charge:- # 1 (Te) - [ -1.971205180000000, 0.000000000000000, 0.562671240000000 ] - [ 0.000000000000000, -2.782735920000000, 0.000000000000000 ] - [ 0.756155480000000, 0.000000000000000, -3.673842580000000 ]- # 2 (Te) - [ -1.971205180000000, 0.000000000000000, 0.562671240000000 ] - [ 0.000000000000000, -2.782735920000000, 0.000000000000000 ] - [ 0.756155480000000, 0.000000000000000, -3.673842580000000 ]- # 3 (Te) - [ -1.971205180000000, 0.000000000000000, -0.562671240000000 ] - [ 0.000000000000000, -2.782735920000000, 0.000000000000000 ] - [ -0.756155480000000, 0.000000000000000, -3.673842580000000 ]- # 4 (Te) - 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