# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e064b452-c155-4289-854a-28b9774f2589/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 Sr(DySe2)2 / Pnma (62) / materials id 862729](https://mdr.nims.go.jp/datasets/43fc3ec1-17ba-4525-b582-cb27d3ed815b) ## 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: - [ 12.331782130000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.104371650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.787363839999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.242866280000000, 0.750000000000000, 0.664143280000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.257133720000000, 0.250000000000000, 0.164143280000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.742866280000000, 0.750000000000000, 0.835856720000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.757133720000000, 0.250000000000000, 0.335856720000000 ] mass: 87.620000 - symbol: Dy # 5 coordinates: [ 0.570042120000000, 0.750000000000000, 0.608567160000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.929957880000000, 0.250000000000000, 0.108567160000000 ] mass: 162.500000 - symbol: Dy # 7 coordinates: [ 0.070042120000000, 0.750000000000000, 0.891432840000000 ] mass: 162.500000 - symbol: Dy # 8 coordinates: [ 0.429957880000000, 0.250000000000000, 0.391432840000000 ] mass: 162.500000 - symbol: Dy # 9 coordinates: [ 0.579201710000000, 0.750000000000000, 0.099091060000000 ] mass: 162.500000 - symbol: Dy # 10 coordinates: [ 0.920798290000000, 0.250000000000000, 0.599091060000000 ] mass: 162.500000 - symbol: Dy # 11 coordinates: [ 0.079201710000000, 0.750000000000000, 0.400908940000000 ] mass: 162.500000 - symbol: Dy # 12 coordinates: [ 0.420798290000000, 0.250000000000000, 0.900908940000000 ] mass: 162.500000 - symbol: Se # 13 coordinates: [ 0.586217580000000, 0.750000000000000, 0.419189880000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.913782420000000, 0.250000000000000, 0.919189880000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.086217580000000, 0.750000000000000, 0.080810120000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.413782420000000, 0.250000000000000, 0.580810120000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.978781580000000, 0.750000000000000, 0.716189910000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.521218420000000, 0.250000000000000, 0.216189910000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.478781580000000, 0.750000000000000, 0.783810090000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.021218420000000, 0.250000000000000, 0.283810090000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.865447070000000, 0.750000000000000, 0.472738920000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.634552930000000, 0.250000000000000, 0.972738920000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.365447070000000, 0.750000000000000, 0.027261080000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.134552930000000, 0.250000000000000, 0.527261080000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.791044740000000, 0.750000000000000, 0.175517670000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.708955260000000, 0.250000000000000, 0.675517670000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.291044740000000, 0.750000000000000, 0.324482330000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.208955260000000, 0.250000000000000, 0.824482330000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.081091280194390, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.243642653559407, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.067625305688022 ] # c*unit_cell: lattice: - [ 12.331782130000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.104371650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.787363839999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.242866280000000, 0.750000000000000, 0.664143280000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.257133720000000, 0.250000000000000, 0.164143280000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.742866280000000, 0.750000000000000, 0.835856720000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.757133720000000, 0.250000000000000, 0.335856720000000 ] mass: 87.620000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.570042120000000, 0.750000000000000, 0.608567160000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.929957880000000, 0.250000000000000, 0.108567160000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.070042120000000, 0.750000000000000, 0.891432840000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.429957880000000, 0.250000000000000, 0.391432840000000 ] mass: 162.500000 reduced_to: 8 - symbol: Dy # 9 coordinates: [ 0.579201710000000, 0.750000000000000, 0.099091060000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.920798290000000, 0.250000000000000, 0.599091060000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 11 coordinates: [ 0.079201710000000, 0.750000000000000, 0.400908940000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.420798290000000, 0.250000000000000, 0.900908940000000 ] mass: 162.500000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.586217580000000, 0.750000000000000, 0.419189880000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.913782420000000, 0.250000000000000, 0.919189880000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.086217580000000, 0.750000000000000, 0.080810120000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.413782420000000, 0.250000000000000, 0.580810120000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.978781580000000, 0.750000000000000, 0.716189910000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.521218420000000, 0.250000000000000, 0.216189910000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.478781580000000, 0.750000000000000, 0.783810090000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.021218420000000, 0.250000000000000, 0.283810090000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.865447070000000, 0.750000000000000, 0.472738920000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.634552930000000, 0.250000000000000, 0.972738920000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.365447070000000, 0.750000000000000, 0.027261080000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.134552930000000, 0.250000000000000, 0.527261080000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.791044740000000, 0.750000000000000, 0.175517670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.708955260000000, 0.250000000000000, 0.675517670000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.291044740000000, 0.750000000000000, 0.324482330000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.208955260000000, 0.250000000000000, 0.824482330000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 12.331782130000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.417486600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.787363839999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.242866280000000, 0.187500000000000, 0.664143280000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.242866280000000, 0.437500000000000, 0.664143280000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.242866280000000, 0.687500000000000, 0.664143280000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.242866280000000, 0.937500000000000, 0.664143280000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.257133720000000, 0.062500000000000, 0.164143280000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.257133720000000, 0.312500000000000, 0.164143280000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.257133720000000, 0.562500000000000, 0.164143280000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.257133720000000, 0.812500000000000, 0.164143280000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.742866280000000, 0.187500000000000, 0.835856720000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.742866280000000, 0.437500000000000, 0.835856720000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.742866280000000, 0.687500000000000, 0.835856720000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.742866280000000, 0.937500000000000, 0.835856720000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.757133720000000, 0.062500000000000, 0.335856720000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.757133720000000, 0.312500000000000, 0.335856720000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.757133720000000, 0.562500000000000, 0.335856720000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.757133720000000, 0.812500000000000, 0.335856720000000 ] mass: 87.620000 reduced_to: 13 - symbol: Dy # 17 coordinates: [ 0.570042120000000, 0.187500000000000, 0.608567160000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 18 coordinates: [ 0.570042120000000, 0.437500000000000, 0.608567160000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 19 coordinates: [ 0.570042120000000, 0.687500000000000, 0.608567160000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 20 coordinates: [ 0.570042120000000, 0.937500000000000, 0.608567160000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 21 coordinates: [ 0.929957880000000, 0.062500000000000, 0.108567160000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 22 coordinates: [ 0.929957880000000, 0.312500000000000, 0.108567160000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 23 coordinates: [ 0.929957880000000, 0.562500000000000, 0.108567160000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 24 coordinates: [ 0.929957880000000, 0.812500000000000, 0.108567160000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 25 coordinates: [ 0.070042120000000, 0.187500000000000, 0.891432840000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.070042120000000, 0.437500000000000, 0.891432840000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 27 coordinates: [ 0.070042120000000, 0.687500000000000, 0.891432840000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 28 coordinates: [ 0.070042120000000, 0.937500000000000, 0.891432840000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 29 coordinates: [ 0.429957880000000, 0.062500000000000, 0.391432840000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 30 coordinates: [ 0.429957880000000, 0.312500000000000, 0.391432840000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 31 coordinates: [ 0.429957880000000, 0.562500000000000, 0.391432840000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 32 coordinates: [ 0.429957880000000, 0.812500000000000, 0.391432840000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 33 coordinates: [ 0.579201710000000, 0.187500000000000, 0.099091060000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 34 coordinates: [ 0.579201710000000, 0.437500000000000, 0.099091060000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 35 coordinates: [ 0.579201710000000, 0.687500000000000, 0.099091060000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 36 coordinates: [ 0.579201710000000, 0.937500000000000, 0.099091060000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 37 coordinates: [ 0.920798290000000, 0.062500000000000, 0.599091060000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 38 coordinates: [ 0.920798290000000, 0.312500000000000, 0.599091060000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 39 coordinates: [ 0.920798290000000, 0.562500000000000, 0.599091060000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 40 coordinates: [ 0.920798290000000, 0.812500000000000, 0.599091060000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 41 coordinates: [ 0.079201710000000, 0.187500000000000, 0.400908940000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 42 coordinates: [ 0.079201710000000, 0.437500000000000, 0.400908940000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 43 coordinates: [ 0.079201710000000, 0.687500000000000, 0.400908940000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 44 coordinates: [ 0.079201710000000, 0.937500000000000, 0.400908940000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 45 coordinates: [ 0.420798290000000, 0.062500000000000, 0.900908940000000 ] mass: 162.500000 reduced_to: 45 - symbol: Dy # 46 coordinates: [ 0.420798290000000, 0.312500000000000, 0.900908940000000 ] mass: 162.500000 reduced_to: 45 - symbol: Dy # 47 coordinates: [ 0.420798290000000, 0.562500000000000, 0.900908940000000 ] mass: 162.500000 reduced_to: 45 - symbol: Dy # 48 coordinates: [ 0.420798290000000, 0.812500000000000, 0.900908940000000 ] mass: 162.500000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.586217580000000, 0.187500000000000, 0.419189880000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.586217580000000, 0.437500000000000, 0.419189880000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.586217580000000, 0.687500000000000, 0.419189880000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.586217580000000, 0.937500000000000, 0.419189880000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.913782420000000, 0.062500000000000, 0.919189880000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.913782420000000, 0.312500000000000, 0.919189880000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.913782420000000, 0.562500000000000, 0.919189880000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.913782420000000, 0.812500000000000, 0.919189880000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.086217580000000, 0.187500000000000, 0.080810120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.086217580000000, 0.437500000000000, 0.080810120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.086217580000000, 0.687500000000000, 0.080810120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.086217580000000, 0.937500000000000, 0.080810120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.413782420000000, 0.062500000000000, 0.580810120000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.413782420000000, 0.312500000000000, 0.580810120000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.413782420000000, 0.562500000000000, 0.580810120000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.413782420000000, 0.812500000000000, 0.580810120000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.978781580000000, 0.187500000000000, 0.716189910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.978781580000000, 0.437500000000000, 0.716189910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.978781580000000, 0.687500000000000, 0.716189910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.978781580000000, 0.937500000000000, 0.716189910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.521218420000000, 0.062500000000000, 0.216189910000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.521218420000000, 0.312500000000000, 0.216189910000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.521218420000000, 0.562500000000000, 0.216189910000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.521218420000000, 0.812500000000000, 0.216189910000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.478781580000000, 0.187500000000000, 0.783810090000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.478781580000000, 0.437500000000000, 0.783810090000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.478781580000000, 0.687500000000000, 0.783810090000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.478781580000000, 0.937500000000000, 0.783810090000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.021218420000000, 0.062500000000000, 0.283810090000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.021218420000000, 0.312500000000000, 0.283810090000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.021218420000000, 0.562500000000000, 0.283810090000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.021218420000000, 0.812500000000000, 0.283810090000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.865447070000000, 0.187500000000000, 0.472738920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.865447070000000, 0.437500000000000, 0.472738920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.865447070000000, 0.687500000000000, 0.472738920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.865447070000000, 0.937500000000000, 0.472738920000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.634552930000000, 0.062500000000000, 0.972738920000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.634552930000000, 0.312500000000000, 0.972738920000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.634552930000000, 0.562500000000000, 0.972738920000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.634552930000000, 0.812500000000000, 0.972738920000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.365447070000000, 0.187500000000000, 0.027261080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.365447070000000, 0.437500000000000, 0.027261080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.365447070000000, 0.687500000000000, 0.027261080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.365447070000000, 0.937500000000000, 0.027261080000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.134552930000000, 0.062500000000000, 0.527261080000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.134552930000000, 0.312500000000000, 0.527261080000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.134552930000000, 0.562500000000000, 0.527261080000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.134552930000000, 0.812500000000000, 0.527261080000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.791044740000000, 0.187500000000000, 0.175517670000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.791044740000000, 0.437500000000000, 0.175517670000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.791044740000000, 0.687500000000000, 0.175517670000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.791044740000000, 0.937500000000000, 0.175517670000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.708955260000000, 0.062500000000000, 0.675517670000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.708955260000000, 0.312500000000000, 0.675517670000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.708955260000000, 0.562500000000000, 0.675517670000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.708955260000000, 0.812500000000000, 0.675517670000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.291044740000000, 0.187500000000000, 0.324482330000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.291044740000000, 0.437500000000000, 0.324482330000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.291044740000000, 0.687500000000000, 0.324482330000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.291044740000000, 0.937500000000000, 0.324482330000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.208955260000000, 0.062500000000000, 0.824482330000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.208955260000000, 0.312500000000000, 0.824482330000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.208955260000000, 0.562500000000000, 0.824482330000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.208955260000000, 0.812500000000000, 0.824482330000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Sr) - [ 2.885359950000000, 0.000000000000000, 0.000920140000000 ] - [ 0.000000000000000, 2.470613920000000, 0.000000000000000 ] - [ 0.154719160000000, 0.000000000000000, 2.680409950000000 ]- # 2 (Sr) - [ 2.885359950000000, 0.000000000000000, -0.000920140000000 ] - [ 0.000000000000000, 2.470613920000000, 0.000000000000000 ] - [ -0.154719160000000, 0.000000000000000, 2.680409950000000 ]- # 3 (Sr) - [ 2.885359950000000, 0.000000000000000, -0.000920140000000 ] - [ 0.000000000000000, 2.470613920000000, 0.000000000000000 ] - [ -0.154719160000000, 0.000000000000000, 2.680409950000000 ]- # 4 (Sr) - [ 2.885359950000000, 0.000000000000000, 0.000920140000000 ] - [ 0.000000000000000, 2.470613920000000, 0.000000000000000 ] - [ 0.154719160000000, 0.000000000000000, 2.680409950000000 ]- # 5 (Dy) - [ 3.392127900000001, 0.000000000000000, 0.247499140000000 ] - [ 0.000000000000000, 4.485478570000000, 0.000000000000000 ] - [ 0.091854550000000, 0.000000000000000, 4.432715390000000 ]- # 6 (Dy) - [ 3.392127900000001, 0.000000000000000, -0.247499140000000 ] - [ 0.000000000000000, 4.485478570000000, 0.000000000000000 ] - [ -0.091854550000000, 0.000000000000000, 4.432715390000000 ]- # 7 (Dy) - [ 3.392127900000001, 0.000000000000000, -0.247499140000000 ] - [ 0.000000000000000, 4.485478570000000, 0.000000000000000 ] - [ -0.091854550000000, 0.000000000000000, 4.432715390000000 ]- # 8 (Dy) - [ 3.392127900000001, 0.000000000000000, 0.247499140000000 ] - [ 0.000000000000000, 4.485478570000000, 0.000000000000000 ] - [ 0.091854550000000, 0.000000000000000, 4.432715390000000 ]- # 9 (Dy) - [ 3.436877630000001, 0.000000000000000, 0.430435560000000 ] - [ 0.000000000000000, 4.772635760000000, 0.000000000000000 ] - [ 0.256281430000000, 0.000000000000000, 3.788648200000000 ]- # 10 (Dy) - [ 3.436877630000001, 0.000000000000000, -0.430435560000000 ] - [ 0.000000000000000, 4.772635760000000, 0.000000000000000 ] - 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[ -2.383895170000000, 0.000000000000000, 0.070999140000000 ] - [ 0.000000000000000, -2.951217730000000, 0.000000000000000 ] - [ -0.165366270000000, 0.000000000000000, -2.451165160000000 ]- # 17 (Se) - [ -2.038216220000000, 0.000000000000000, -0.521047240000000 ] - [ 0.000000000000000, -2.718165200000000, 0.000000000000000 ] - [ -0.667996200000000, 0.000000000000000, -3.488027760000000 ]- # 18 (Se) - [ -2.038216220000000, 0.000000000000000, 0.521047240000000 ] - [ 0.000000000000000, -2.718165200000000, 0.000000000000000 ] - [ 0.667996200000000, 0.000000000000000, -3.488027760000000 ]- # 19 (Se) - [ -2.038216220000000, 0.000000000000000, 0.521047240000000 ] - [ 0.000000000000000, -2.718165200000000, 0.000000000000000 ] - [ 0.667996200000000, 0.000000000000000, -3.488027760000000 ]- # 20 (Se) - [ -2.038216220000000, 0.000000000000000, -0.521047240000000 ] - [ 0.000000000000000, -2.718165200000000, 0.000000000000000 ] - [ -0.667996200000000, 0.000000000000000, -3.488027760000000 ]- # 21 (Se) - 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