# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2658b0f6-0e0e-4f47-ad00-973a909d258a/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 LiDyO2 / P2_1/c (14) / materials id 10251](https://mdr.nims.go.jp/datasets/dad4fba2-23b5-4bcf-a52a-371bd30c2758) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.158800210000000, 0.000000000000000, 0.017965690000000 ] # a - [ 0.000000000000000, 6.084172880000000, 0.000000000000000 ] # b - [ -3.095616990000000, 0.000000000000000, 5.432550470000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.205857490000000, 0.655976690000000, 0.432092120000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.794142510000000, 0.155976690000000, 0.067907880000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.794142510000000, 0.344023310000000, 0.567907880000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.205857490000000, 0.844023310000000, 0.932092120000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.047101060000000, 0.391507890000000, 0.235587870000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.513185680000000, 0.174807100000000, 0.350452330000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.952898940000000, 0.891507890000000, 0.264412130000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.952898940000000, 0.608492110000000, 0.764412130000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.486814320000000, 0.825192900000000, 0.649547670000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.486814320000000, 0.674807100000000, 0.149547670000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.513185680000000, 0.325192900000000, 0.850452330000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.047101060000000, 0.108492110000000, 0.735587870000000 ] mass: 15.999400 - symbol: Dy # 13 coordinates: [ 0.267528760000000, 0.131027500000000, 0.523353140000000 ] mass: 162.500000 - symbol: Dy # 14 coordinates: [ 0.267528760000000, 0.368972500000000, 0.023353140000000 ] mass: 162.500000 - symbol: Dy # 15 coordinates: [ 0.732471240000000, 0.868972500000000, 0.476646860000000 ] mass: 162.500000 - symbol: Dy # 16 coordinates: [ 0.732471240000000, 0.631027500000000, 0.976646860000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.162099839890827, 0.000000000000000, 0.092368956572680 ] # a* - [ 0.000000000000000, 0.164360878581741, 0.000000000000000 ] # b* - [ -0.000536071498757, 0.000000000000000, 0.183770134023365 ] # c*unit_cell: lattice: - [ 6.158800210000000, 0.000000000000000, 0.017965690000000 ] # a - [ 0.000000000000000, 6.084172880000000, 0.000000000000000 ] # b - [ -3.095616990000000, 0.000000000000000, 5.432550470000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.205857490000000, 0.655976690000000, 0.432092120000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.794142510000000, 0.155976690000000, 0.067907880000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.794142510000000, 0.344023310000000, 0.567907880000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.205857490000000, 0.844023310000000, 0.932092120000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.047101060000000, 0.391507890000000, 0.235587870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.513185680000000, 0.174807100000000, 0.350452330000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.952898940000000, 0.891507890000000, 0.264412130000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.952898940000000, 0.608492110000000, 0.764412130000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.486814320000000, 0.825192900000000, 0.649547670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.486814320000000, 0.674807100000000, 0.149547670000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.513185680000000, 0.325192900000000, 0.850452330000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.047101060000000, 0.108492110000000, 0.735587870000000 ] mass: 15.999400 reduced_to: 12 - symbol: Dy # 13 coordinates: [ 0.267528760000000, 0.131027500000000, 0.523353140000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.267528760000000, 0.368972500000000, 0.023353140000000 ] mass: 162.500000 reduced_to: 14 - symbol: Dy # 15 coordinates: [ 0.732471240000000, 0.868972500000000, 0.476646860000000 ] mass: 162.500000 reduced_to: 15 - symbol: Dy # 16 coordinates: [ 0.732471240000000, 0.631027500000000, 0.976646860000000 ] mass: 162.500000 reduced_to: 16supercell: lattice: - [ 12.317600420000000, 0.000000000000000, 0.035931380000000 ] # a - [ 0.000000000000000, 12.168345759999999, 0.000000000000000 ] # b - [ -6.191233980000000, 0.000000000000000, 10.865100940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.102928745000000, 0.327988345000000, 0.216046060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.602928745000000, 0.327988345000000, 0.216046060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.102928745000000, 0.827988345000000, 0.216046060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.602928745000000, 0.827988345000000, 0.216046060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.102928745000000, 0.327988345000000, 0.716046060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.602928745000000, 0.327988345000000, 0.716046060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.102928745000000, 0.827988345000000, 0.716046060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.602928745000000, 0.827988345000000, 0.716046060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.397071255000000, 0.077988345000000, 0.033953940000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.897071255000000, 0.077988345000000, 0.033953940000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.397071255000000, 0.577988345000000, 0.033953940000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.897071255000000, 0.577988345000000, 0.033953940000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.397071255000000, 0.077988345000000, 0.533953940000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.897071255000000, 0.077988345000000, 0.533953940000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.397071255000000, 0.577988345000000, 0.533953940000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.897071255000000, 0.577988345000000, 0.533953940000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.397071255000000, 0.172011655000000, 0.283953940000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.897071255000000, 0.172011655000000, 0.283953940000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.397071255000000, 0.672011655000000, 0.283953940000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.897071255000000, 0.672011655000000, 0.283953940000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.397071255000000, 0.172011655000000, 0.783953940000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.897071255000000, 0.172011655000000, 0.783953940000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.397071255000000, 0.672011655000000, 0.783953940000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.897071255000000, 0.672011655000000, 0.783953940000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.102928745000000, 0.422011655000000, 0.466046060000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.602928745000000, 0.422011655000000, 0.466046060000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.102928745000000, 0.922011655000000, 0.466046060000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.602928745000000, 0.922011655000000, 0.466046060000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.102928745000000, 0.422011655000000, 0.966046060000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.602928745000000, 0.422011655000000, 0.966046060000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.102928745000000, 0.922011655000000, 0.966046060000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.602928745000000, 0.922011655000000, 0.966046060000000 ] mass: 6.941000 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.023550530000000, 0.195753945000000, 0.117793935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.523550530000000, 0.195753945000000, 0.117793935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.023550530000000, 0.695753945000000, 0.117793935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.523550530000000, 0.695753945000000, 0.117793935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.023550530000000, 0.195753945000000, 0.617793935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.523550530000000, 0.195753945000000, 0.617793935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.023550530000000, 0.695753945000000, 0.617793935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.523550530000000, 0.695753945000000, 0.617793935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.256592840000000, 0.087403550000000, 0.175226165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.756592840000000, 0.087403550000000, 0.175226165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.256592840000000, 0.587403550000000, 0.175226165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.756592840000000, 0.587403550000000, 0.175226165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.256592840000000, 0.087403550000000, 0.675226165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.756592840000000, 0.087403550000000, 0.675226165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.256592840000000, 0.587403550000000, 0.675226165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.756592840000000, 0.587403550000000, 0.675226165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.476449470000000, 0.445753945000000, 0.132206065000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.976449470000000, 0.445753945000000, 0.132206065000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.476449470000000, 0.945753945000000, 0.132206065000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.976449470000000, 0.945753945000000, 0.132206065000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.476449470000000, 0.445753945000000, 0.632206065000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.976449470000000, 0.445753945000000, 0.632206065000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.476449470000000, 0.945753945000000, 0.632206065000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.976449470000000, 0.945753945000000, 0.632206065000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.476449470000000, 0.304246055000000, 0.382206065000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.976449470000000, 0.304246055000000, 0.382206065000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.476449470000000, 0.804246055000000, 0.382206065000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.976449470000000, 0.804246055000000, 0.382206065000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.476449470000000, 0.304246055000000, 0.882206065000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.976449470000000, 0.304246055000000, 0.882206065000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.476449470000000, 0.804246055000000, 0.882206065000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.976449470000000, 0.804246055000000, 0.882206065000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.243407160000000, 0.412596450000000, 0.324773835000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.743407160000000, 0.412596450000000, 0.324773835000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.243407160000000, 0.912596450000000, 0.324773835000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.743407160000000, 0.912596450000000, 0.324773835000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.243407160000000, 0.412596450000000, 0.824773835000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.743407160000000, 0.412596450000000, 0.824773835000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.243407160000000, 0.912596450000000, 0.824773835000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.743407160000000, 0.912596450000000, 0.824773835000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.243407160000000, 0.337403550000000, 0.074773835000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.743407160000000, 0.337403550000000, 0.074773835000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.243407160000000, 0.837403550000000, 0.074773835000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.743407160000000, 0.837403550000000, 0.074773835000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.243407160000000, 0.337403550000000, 0.574773835000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.743407160000000, 0.337403550000000, 0.574773835000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.243407160000000, 0.837403550000000, 0.574773835000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.743407160000000, 0.837403550000000, 0.574773835000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.256592840000000, 0.162596450000000, 0.425226165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.756592840000000, 0.162596450000000, 0.425226165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.256592840000000, 0.662596450000000, 0.425226165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.756592840000000, 0.662596450000000, 0.425226165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.256592840000000, 0.162596450000000, 0.925226165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.756592840000000, 0.162596450000000, 0.925226165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.256592840000000, 0.662596450000000, 0.925226165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.756592840000000, 0.662596450000000, 0.925226165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.023550530000000, 0.054246055000000, 0.367793935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.523550530000000, 0.054246055000000, 0.367793935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.023550530000000, 0.554246055000000, 0.367793935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.523550530000000, 0.554246055000000, 0.367793935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.023550530000000, 0.054246055000000, 0.867793935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.523550530000000, 0.054246055000000, 0.867793935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.023550530000000, 0.554246055000000, 0.867793935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.523550530000000, 0.554246055000000, 0.867793935000000 ] mass: 15.999400 reduced_to: 89 - symbol: Dy # 97 coordinates: [ 0.133764380000000, 0.065513750000000, 0.261676570000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 98 coordinates: [ 0.633764380000000, 0.065513750000000, 0.261676570000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 99 coordinates: [ 0.133764380000000, 0.565513750000000, 0.261676570000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 100 coordinates: [ 0.633764380000000, 0.565513750000000, 0.261676570000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 101 coordinates: [ 0.133764380000000, 0.065513750000000, 0.761676570000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 102 coordinates: [ 0.633764380000000, 0.065513750000000, 0.761676570000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 103 coordinates: [ 0.133764380000000, 0.565513750000000, 0.761676570000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 104 coordinates: [ 0.633764380000000, 0.565513750000000, 0.761676570000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 105 coordinates: [ 0.133764380000000, 0.184486250000000, 0.011676570000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 106 coordinates: [ 0.633764380000000, 0.184486250000000, 0.011676570000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 107 coordinates: [ 0.133764380000000, 0.684486250000000, 0.011676570000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 108 coordinates: [ 0.633764380000000, 0.684486250000000, 0.011676570000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 109 coordinates: [ 0.133764380000000, 0.184486250000000, 0.511676570000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 110 coordinates: [ 0.633764380000000, 0.184486250000000, 0.511676570000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 111 coordinates: [ 0.133764380000000, 0.684486250000000, 0.511676570000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 112 coordinates: [ 0.633764380000000, 0.684486250000000, 0.511676570000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 113 coordinates: [ 0.366235620000000, 0.434486250000000, 0.238323430000000 ] mass: 162.500000 reduced_to: 113 - symbol: Dy # 114 coordinates: [ 0.866235620000000, 0.434486250000000, 0.238323430000000 ] mass: 162.500000 reduced_to: 113 - symbol: Dy # 115 coordinates: [ 0.366235620000000, 0.934486250000000, 0.238323430000000 ] mass: 162.500000 reduced_to: 113 - symbol: Dy # 116 coordinates: [ 0.866235620000000, 0.934486250000000, 0.238323430000000 ] mass: 162.500000 reduced_to: 113 - symbol: Dy # 117 coordinates: [ 0.366235620000000, 0.434486250000000, 0.738323430000000 ] mass: 162.500000 reduced_to: 113 - symbol: Dy # 118 coordinates: [ 0.866235620000000, 0.434486250000000, 0.738323430000000 ] mass: 162.500000 reduced_to: 113 - symbol: Dy # 119 coordinates: [ 0.366235620000000, 0.934486250000000, 0.738323430000000 ] mass: 162.500000 reduced_to: 113 - symbol: Dy # 120 coordinates: [ 0.866235620000000, 0.934486250000000, 0.738323430000000 ] mass: 162.500000 reduced_to: 113 - symbol: Dy # 121 coordinates: [ 0.366235620000000, 0.315513750000000, 0.488323430000000 ] mass: 162.500000 reduced_to: 121 - symbol: Dy # 122 coordinates: [ 0.866235620000000, 0.315513750000000, 0.488323430000000 ] mass: 162.500000 reduced_to: 121 - symbol: Dy # 123 coordinates: [ 0.366235620000000, 0.815513750000000, 0.488323430000000 ] mass: 162.500000 reduced_to: 121 - symbol: Dy # 124 coordinates: [ 0.866235620000000, 0.815513750000000, 0.488323430000000 ] mass: 162.500000 reduced_to: 121 - symbol: Dy # 125 coordinates: [ 0.366235620000000, 0.315513750000000, 0.988323430000000 ] mass: 162.500000 reduced_to: 121 - symbol: Dy # 126 coordinates: [ 0.866235620000000, 0.315513750000000, 0.988323430000000 ] mass: 162.500000 reduced_to: 121 - symbol: Dy # 127 coordinates: [ 0.366235620000000, 0.815513750000000, 0.988323430000000 ] mass: 162.500000 reduced_to: 121 - symbol: Dy # 128 coordinates: [ 0.866235620000000, 0.815513750000000, 0.988323430000000 ] mass: 162.500000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.007186470000000, -0.018264640000000, 0.039869900000000 ] - [ -0.009499940000000, 1.030113490000000, 0.076925590000000 ] - [ 0.039934030000000, 0.064282890000000, 0.995883760000000 ]- # 2 (Li) - [ 1.007186470000000, 0.018264640000000, 0.039869900000000 ] - [ 0.009499940000000, 1.030113490000000, -0.076925590000000 ] - [ 0.039934030000000, -0.064282890000000, 0.995883760000000 ]- # 3 (Li) - [ 1.007186470000000, -0.018264640000000, 0.039869900000000 ] - [ -0.009499940000000, 1.030113490000000, 0.076925590000000 ] - [ 0.039934030000000, 0.064282890000000, 0.995883760000000 ]- # 4 (Li) - [ 1.007186470000000, 0.018264640000000, 0.039869900000000 ] - [ 0.009499940000000, 1.030113490000000, -0.076925590000000 ] - [ 0.039934030000000, -0.064282890000000, 0.995883760000000 ]- # 5 (O) - [ -2.285135790000000, 0.361309890000000, -0.084402190000000 ] - [ 0.367098550000000, -2.264896720000000, 0.752659210000000 ] - [ -0.075255820000000, 0.676641860000000, -2.362729360000000 ]- # 6 (O) - [ -2.366664280000000, 0.411932810000000, -0.029041140000000 ] - [ 0.412991070000000, -2.401702480000000, 0.756546760000000 ] - [ -0.010719950000000, 0.867639270000000, -2.316436190000000 ]- # 7 (O) - [ -2.285135790000000, -0.361309890000000, -0.084402190000000 ] - [ -0.367098550000000, -2.264896720000000, -0.752659210000000 ] - [ -0.075255820000000, -0.676641860000000, -2.362729360000000 ]- # 8 (O) - [ -2.285135790000000, 0.361309890000000, -0.084402190000000 ] - [ 0.367098550000000, -2.264896720000000, 0.752659210000000 ] - [ -0.075255820000000, 0.676641860000000, -2.362729360000000 ]- # 9 (O) - [ -2.366664280000000, 0.411932810000000, -0.029041140000000 ] - [ 0.412991070000000, -2.401702480000000, 0.756546760000000 ] - [ -0.010719950000000, 0.867639270000000, -2.316436190000000 ]- # 10 (O) - [ -2.366664280000000, -0.411932810000000, -0.029041140000000 ] - [ -0.412991070000000, -2.401702480000000, -0.756546760000000 ] - [ -0.010719950000000, -0.867639270000000, -2.316436190000000 ]- # 11 (O) - [ -2.366664280000000, -0.411932810000000, -0.029041140000000 ] - [ -0.412991070000000, -2.401702480000000, -0.756546760000000 ] - [ -0.010719950000000, -0.867639270000000, -2.316436190000000 ]- # 12 (O) - [ -2.285135790000000, -0.361309890000000, -0.084402190000000 ] - [ -0.367098550000000, -2.264896720000000, -0.752659210000000 ] - [ -0.075255820000000, -0.676641860000000, -2.362729360000000 ]- # 13 (Dy) - [ 3.644613600000000, -0.053603950000000, 0.073573430000000 ] - [ 0.023588560000000, 3.636485710000000, 0.177066180000000 ] - [ 0.046041740000000, -0.115219590000000, 3.683281790000000 ]- # 14 (Dy) - [ 3.644613600000000, 0.053603950000000, 0.073573430000000 ] - [ -0.023588560000000, 3.636485710000000, -0.177066180000000 ] - [ 0.046041740000000, 0.115219590000000, 3.683281790000000 ]- # 15 (Dy) - [ 3.644613600000000, -0.053603950000000, 0.073573430000000 ] - [ 0.023588560000000, 3.636485710000000, 0.177066180000000 ] - [ 0.046041740000000, -0.115219590000000, 3.683281790000000 ]- # 16 (Dy) - [ 3.644613600000000, 0.053603950000000, 0.073573430000000 ] - [ -0.023588560000000, 3.636485710000000, -0.177066180000000 ] - [ 0.046041740000000, 0.115219590000000, 3.683281790000000 ]dielectric_constant: - [ 3.827650280000000, 0.000000000000000, -0.045971990000000 ] - [ 0.000000000000000, 3.737486490000000, 0.000000000000000 ] - 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