# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/90f7dfbf-e7f8-4b7f-a4ea-bc0f524a11f2/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 TbLiO2 / Pnma (62) / materials id 7137](https://mdr.nims.go.jp/datasets/63b3119c-40fe-4e41-b619-1ac6bd8b0ddc) ## 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, 2 ]primitive_cell: lattice: - [ 11.156523640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.369899450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.267620520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.067182590000000, 0.250000000000000, 0.096783810000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.932817410000000, 0.750000000000000, 0.903216190000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.432817410000000, 0.750000000000000, 0.596783810000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.567182590000000, 0.250000000000000, 0.403216190000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.205096060000000, 0.250000000000000, 0.308047010000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.794903940000000, 0.750000000000000, 0.691952990000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.294903940000000, 0.750000000000000, 0.808047010000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.705096060000000, 0.250000000000000, 0.191952990000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.525795420000000, 0.250000000000000, 0.757758580000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.474204580000000, 0.750000000000000, 0.242241420000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.974204580000000, 0.750000000000000, 0.257758580000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.025795420000000, 0.250000000000000, 0.742241420000000 ] mass: 15.999400 - symbol: Tb # 13 coordinates: [ 0.859999270000000, 0.250000000000000, 0.452426440000000 ] mass: 158.925350 - symbol: Tb # 14 coordinates: [ 0.140000730000000, 0.750000000000000, 0.547573560000000 ] mass: 158.925350 - symbol: Tb # 15 coordinates: [ 0.640000730000000, 0.750000000000000, 0.952426440000000 ] mass: 158.925350 - symbol: Tb # 16 coordinates: [ 0.359999270000000, 0.250000000000000, 0.047573560000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.089633655811444, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.296744758957126, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.189839035709429 ] # c*unit_cell: lattice: - [ 11.156523640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.369899450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.267620520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.067182590000000, 0.250000000000000, 0.096783810000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.932817410000000, 0.750000000000000, 0.903216190000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.432817410000000, 0.750000000000000, 0.596783810000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.567182590000000, 0.250000000000000, 0.403216190000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.205096060000000, 0.250000000000000, 0.308047010000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.794903940000000, 0.750000000000000, 0.691952990000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.294903940000000, 0.750000000000000, 0.808047010000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.705096060000000, 0.250000000000000, 0.191952990000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.525795420000000, 0.250000000000000, 0.757758580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.474204580000000, 0.750000000000000, 0.242241420000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.974204580000000, 0.750000000000000, 0.257758580000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.025795420000000, 0.250000000000000, 0.742241420000000 ] mass: 15.999400 reduced_to: 12 - symbol: Tb # 13 coordinates: [ 0.859999270000000, 0.250000000000000, 0.452426440000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.140000730000000, 0.750000000000000, 0.547573560000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 15 coordinates: [ 0.640000730000000, 0.750000000000000, 0.952426440000000 ] mass: 158.925350 reduced_to: 15 - symbol: Tb # 16 coordinates: [ 0.359999270000000, 0.250000000000000, 0.047573560000000 ] mass: 158.925350 reduced_to: 16supercell: lattice: - [ 11.156523640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.479597800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.535241040000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.067182590000000, 0.062500000000000, 0.048391905000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.067182590000000, 0.312500000000000, 0.048391905000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.067182590000000, 0.562500000000000, 0.048391905000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.067182590000000, 0.812500000000000, 0.048391905000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.067182590000000, 0.062500000000000, 0.548391905000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.067182590000000, 0.312500000000000, 0.548391905000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.067182590000000, 0.562500000000000, 0.548391905000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.067182590000000, 0.812500000000000, 0.548391905000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.932817410000000, 0.187500000000000, 0.451608095000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.932817410000000, 0.437500000000000, 0.451608095000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.932817410000000, 0.687500000000000, 0.451608095000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.932817410000000, 0.937500000000000, 0.451608095000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.932817410000000, 0.187500000000000, 0.951608095000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.932817410000000, 0.437500000000000, 0.951608095000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.932817410000000, 0.687500000000000, 0.951608095000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.932817410000000, 0.937500000000000, 0.951608095000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.432817410000000, 0.187500000000000, 0.298391905000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.432817410000000, 0.437500000000000, 0.298391905000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.432817410000000, 0.687500000000000, 0.298391905000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.432817410000000, 0.937500000000000, 0.298391905000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.432817410000000, 0.187500000000000, 0.798391905000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.432817410000000, 0.437500000000000, 0.798391905000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.432817410000000, 0.687500000000000, 0.798391905000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.432817410000000, 0.937500000000000, 0.798391905000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.567182590000000, 0.062500000000000, 0.201608095000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.567182590000000, 0.312500000000000, 0.201608095000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.567182590000000, 0.562500000000000, 0.201608095000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.567182590000000, 0.812500000000000, 0.201608095000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.567182590000000, 0.062500000000000, 0.701608095000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.567182590000000, 0.312500000000000, 0.701608095000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.567182590000000, 0.562500000000000, 0.701608095000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.567182590000000, 0.812500000000000, 0.701608095000000 ] mass: 6.941000 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.205096060000000, 0.062500000000000, 0.154023505000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.205096060000000, 0.312500000000000, 0.154023505000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.205096060000000, 0.562500000000000, 0.154023505000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.205096060000000, 0.812500000000000, 0.154023505000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.205096060000000, 0.062500000000000, 0.654023505000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.205096060000000, 0.312500000000000, 0.654023505000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.205096060000000, 0.562500000000000, 0.654023505000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.205096060000000, 0.812500000000000, 0.654023505000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.794903940000000, 0.187500000000000, 0.345976495000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.794903940000000, 0.437500000000000, 0.345976495000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.794903940000000, 0.687500000000000, 0.345976495000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.794903940000000, 0.937500000000000, 0.345976495000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.794903940000000, 0.187500000000000, 0.845976495000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.794903940000000, 0.437500000000000, 0.845976495000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.794903940000000, 0.687500000000000, 0.845976495000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.794903940000000, 0.937500000000000, 0.845976495000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.294903940000000, 0.187500000000000, 0.404023505000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.294903940000000, 0.437500000000000, 0.404023505000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.294903940000000, 0.687500000000000, 0.404023505000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.294903940000000, 0.937500000000000, 0.404023505000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.294903940000000, 0.187500000000000, 0.904023505000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.294903940000000, 0.437500000000000, 0.904023505000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.294903940000000, 0.687500000000000, 0.904023505000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.294903940000000, 0.937500000000000, 0.904023505000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.705096060000000, 0.062500000000000, 0.095976495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.705096060000000, 0.312500000000000, 0.095976495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.705096060000000, 0.562500000000000, 0.095976495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.705096060000000, 0.812500000000000, 0.095976495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.705096060000000, 0.062500000000000, 0.595976495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.705096060000000, 0.312500000000000, 0.595976495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.705096060000000, 0.562500000000000, 0.595976495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.705096060000000, 0.812500000000000, 0.595976495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.525795420000000, 0.062500000000000, 0.378879290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.525795420000000, 0.312500000000000, 0.378879290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.525795420000000, 0.562500000000000, 0.378879290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.525795420000000, 0.812500000000000, 0.378879290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.525795420000000, 0.062500000000000, 0.878879290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.525795420000000, 0.312500000000000, 0.878879290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.525795420000000, 0.562500000000000, 0.878879290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.525795420000000, 0.812500000000000, 0.878879290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.474204580000000, 0.187500000000000, 0.121120710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.474204580000000, 0.437500000000000, 0.121120710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.474204580000000, 0.687500000000000, 0.121120710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.474204580000000, 0.937500000000000, 0.121120710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.474204580000000, 0.187500000000000, 0.621120710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.474204580000000, 0.437500000000000, 0.621120710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.474204580000000, 0.687500000000000, 0.621120710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.474204580000000, 0.937500000000000, 0.621120710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.974204580000000, 0.187500000000000, 0.128879290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.974204580000000, 0.437500000000000, 0.128879290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.974204580000000, 0.687500000000000, 0.128879290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.974204580000000, 0.937500000000000, 0.128879290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.974204580000000, 0.187500000000000, 0.628879290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.974204580000000, 0.437500000000000, 0.628879290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.974204580000000, 0.687500000000000, 0.628879290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.974204580000000, 0.937500000000000, 0.628879290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.025795420000000, 0.062500000000000, 0.371120710000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.025795420000000, 0.312500000000000, 0.371120710000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.025795420000000, 0.562500000000000, 0.371120710000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.025795420000000, 0.812500000000000, 0.371120710000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.025795420000000, 0.062500000000000, 0.871120710000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.025795420000000, 0.312500000000000, 0.871120710000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.025795420000000, 0.562500000000000, 0.871120710000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.025795420000000, 0.812500000000000, 0.871120710000000 ] mass: 15.999400 reduced_to: 89 - symbol: Tb # 97 coordinates: [ 0.859999270000000, 0.062500000000000, 0.226213220000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 98 coordinates: [ 0.859999270000000, 0.312500000000000, 0.226213220000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 99 coordinates: [ 0.859999270000000, 0.562500000000000, 0.226213220000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 100 coordinates: [ 0.859999270000000, 0.812500000000000, 0.226213220000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 101 coordinates: [ 0.859999270000000, 0.062500000000000, 0.726213220000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 102 coordinates: [ 0.859999270000000, 0.312500000000000, 0.726213220000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 103 coordinates: [ 0.859999270000000, 0.562500000000000, 0.726213220000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 104 coordinates: [ 0.859999270000000, 0.812500000000000, 0.726213220000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 105 coordinates: [ 0.140000730000000, 0.187500000000000, 0.273786780000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 106 coordinates: [ 0.140000730000000, 0.437500000000000, 0.273786780000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 107 coordinates: [ 0.140000730000000, 0.687500000000000, 0.273786780000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 108 coordinates: [ 0.140000730000000, 0.937500000000000, 0.273786780000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 109 coordinates: [ 0.140000730000000, 0.187500000000000, 0.773786780000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 110 coordinates: [ 0.140000730000000, 0.437500000000000, 0.773786780000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 111 coordinates: [ 0.140000730000000, 0.687500000000000, 0.773786780000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 112 coordinates: [ 0.140000730000000, 0.937500000000000, 0.773786780000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 113 coordinates: [ 0.640000730000000, 0.187500000000000, 0.476213220000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 114 coordinates: [ 0.640000730000000, 0.437500000000000, 0.476213220000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 115 coordinates: [ 0.640000730000000, 0.687500000000000, 0.476213220000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 116 coordinates: [ 0.640000730000000, 0.937500000000000, 0.476213220000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 117 coordinates: [ 0.640000730000000, 0.187500000000000, 0.976213220000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 118 coordinates: [ 0.640000730000000, 0.437500000000000, 0.976213220000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 119 coordinates: [ 0.640000730000000, 0.687500000000000, 0.976213220000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 120 coordinates: [ 0.640000730000000, 0.937500000000000, 0.976213220000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 121 coordinates: [ 0.359999270000000, 0.062500000000000, 0.023786780000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 122 coordinates: [ 0.359999270000000, 0.312500000000000, 0.023786780000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 123 coordinates: [ 0.359999270000000, 0.562500000000000, 0.023786780000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 124 coordinates: [ 0.359999270000000, 0.812500000000000, 0.023786780000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 125 coordinates: [ 0.359999270000000, 0.062500000000000, 0.523786780000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 126 coordinates: [ 0.359999270000000, 0.312500000000000, 0.523786780000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 127 coordinates: [ 0.359999270000000, 0.562500000000000, 0.523786780000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 128 coordinates: [ 0.359999270000000, 0.812500000000000, 0.523786780000000 ] mass: 158.925350 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 0.915853400000000, 0.000000000000000, -0.016958690000000 ] - [ 0.000000000000000, 0.933222210000000, 0.000000000000000 ] - [ 0.008329610000000, 0.000000000000000, 1.141089990000000 ]- # 2 (Li) - [ 0.915853400000000, 0.000000000000000, -0.016958690000000 ] - [ 0.000000000000000, 0.933222210000000, 0.000000000000000 ] - [ 0.008329610000000, 0.000000000000000, 1.141089990000000 ]- # 3 (Li) - [ 0.915853400000000, 0.000000000000000, 0.016958690000000 ] - [ 0.000000000000000, 0.933222210000000, 0.000000000000000 ] - [ -0.008329610000000, 0.000000000000000, 1.141089990000000 ]- # 4 (Li) - [ 0.915853400000000, 0.000000000000000, 0.016958690000000 ] - [ 0.000000000000000, 0.933222210000000, 0.000000000000000 ] - [ -0.008329610000000, 0.000000000000000, 1.141089990000000 ]- # 5 (O) - [ -2.383797230000000, 0.000000000000000, 0.890978180000000 ] - [ 0.000000000000000, -2.619707530000000, 0.000000000000000 ] - [ 0.911504290000000, 0.000000000000000, -2.333967480000000 ]- # 6 (O) - [ -2.383797230000000, 0.000000000000000, 0.890978180000000 ] - [ 0.000000000000000, -2.619707530000000, 0.000000000000000 ] - [ 0.911504290000000, 0.000000000000000, -2.333967480000000 ]- # 7 (O) - [ -2.383797230000000, 0.000000000000000, -0.890978180000000 ] - [ 0.000000000000000, -2.619707530000000, 0.000000000000000 ] - 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