# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aad63a4c-93a4-4a0d-92aa-18c2256fc17a/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 Th2Se5 / Pbcn (60) / materials id 2392](https://mdr.nims.go.jp/datasets/6988c105-b547-4d3a-ab26-302d69d0b5a2) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.885293950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.663078629999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.885283190000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.250002160000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.249997840000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.749997840000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.750002160000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.121772530000000, 0.105414810000000, 0.628223960000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.621772530000000, 0.394585190000000, 0.371776040000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.378227470000000, 0.394585190000000, 0.128223960000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.878227470000000, 0.105414810000000, 0.871776040000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.621817950000000, 0.894572840000000, 0.628185890000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.121817950000000, 0.605427160000000, 0.371814110000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.878182050000000, 0.605427160000000, 0.128185890000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.378182050000000, 0.894572840000000, 0.871814110000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.378182050000000, 0.105427160000000, 0.371814110000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.878182050000000, 0.394572840000000, 0.628185890000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.121817950000000, 0.394572840000000, 0.871814110000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.621817950000000, 0.105427160000000, 0.128185890000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.121772530000000, 0.894585190000000, 0.128223960000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.621772530000000, 0.605414810000000, 0.871776040000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.378227470000000, 0.605414810000000, 0.628223960000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.878227470000000, 0.894585190000000, 0.371776040000000 ] mass: 78.960000 - symbol: Th # 21 coordinates: [ 0.250024630000000, 0.853810080000000, 0.500019230000000 ] mass: 232.038060 - symbol: Th # 22 coordinates: [ 0.750024630000000, 0.646189920000000, 0.499980770000000 ] mass: 232.038060 - symbol: Th # 23 coordinates: [ 0.249975370000000, 0.646189920000000, 0.000019230000000 ] mass: 232.038060 - symbol: Th # 24 coordinates: [ 0.749975370000000, 0.853810080000000, 0.999980770000000 ] mass: 232.038060 - symbol: Th # 25 coordinates: [ 0.749975370000000, 0.146189920000000, 0.499980770000000 ] mass: 232.038060 - symbol: Th # 26 coordinates: [ 0.249975370000000, 0.353810080000000, 0.500019230000000 ] mass: 232.038060 - symbol: Th # 27 coordinates: [ 0.750024630000000, 0.353810080000000, 0.999980770000000 ] mass: 232.038060 - symbol: Th # 28 coordinates: [ 0.250024630000000, 0.146189920000000, 0.000019230000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.126818354057682, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.093781546089940, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.126818527109868 ] # c*unit_cell: lattice: - [ 7.885293950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.663078629999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.885283190000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.250002160000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.249997840000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.749997840000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.750002160000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.121772530000000, 0.105414810000000, 0.628223960000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.621772530000000, 0.394585190000000, 0.371776040000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.378227470000000, 0.394585190000000, 0.128223960000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.878227470000000, 0.105414810000000, 0.871776040000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.621817950000000, 0.894572840000000, 0.628185890000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.121817950000000, 0.605427160000000, 0.371814110000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.878182050000000, 0.605427160000000, 0.128185890000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.378182050000000, 0.894572840000000, 0.871814110000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.378182050000000, 0.105427160000000, 0.371814110000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.878182050000000, 0.394572840000000, 0.628185890000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.121817950000000, 0.394572840000000, 0.871814110000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.621817950000000, 0.105427160000000, 0.128185890000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.121772530000000, 0.894585190000000, 0.128223960000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.621772530000000, 0.605414810000000, 0.871776040000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.378227470000000, 0.605414810000000, 0.628223960000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.878227470000000, 0.894585190000000, 0.371776040000000 ] mass: 78.960000 reduced_to: 20 - symbol: Th # 21 coordinates: [ 0.250024630000000, 0.853810080000000, 0.500019230000000 ] mass: 232.038060 reduced_to: 21 - symbol: Th # 22 coordinates: [ 0.750024630000000, 0.646189920000000, 0.499980770000000 ] mass: 232.038060 reduced_to: 22 - symbol: Th # 23 coordinates: [ 0.249975370000000, 0.646189920000000, 0.000019230000000 ] mass: 232.038060 reduced_to: 23 - symbol: Th # 24 coordinates: [ 0.749975370000000, 0.853810080000000, 0.999980770000000 ] mass: 232.038060 reduced_to: 24 - symbol: Th # 25 coordinates: [ 0.749975370000000, 0.146189920000000, 0.499980770000000 ] mass: 232.038060 reduced_to: 25 - symbol: Th # 26 coordinates: [ 0.249975370000000, 0.353810080000000, 0.500019230000000 ] mass: 232.038060 reduced_to: 26 - symbol: Th # 27 coordinates: [ 0.750024630000000, 0.353810080000000, 0.999980770000000 ] mass: 232.038060 reduced_to: 27 - symbol: Th # 28 coordinates: [ 0.250024630000000, 0.146189920000000, 0.000019230000000 ] mass: 232.038060 reduced_to: 28supercell: lattice: - [ 15.770587900000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.663078629999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.770566380000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.250000000000000, 0.250002160000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.750000000000000, 0.250002160000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.250000000000000, 0.250002160000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.750000000000000, 0.250002160000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.249997840000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.249997840000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.249997840000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.249997840000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 9 coordinates: [ 0.250000000000000, 0.749997840000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.750000000000000, 0.749997840000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.250000000000000, 0.749997840000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.750000000000000, 0.749997840000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.750002160000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.750002160000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.750002160000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.500000000000000, 0.750002160000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.060886265000000, 0.105414810000000, 0.314111980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.560886265000000, 0.105414810000000, 0.314111980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.060886265000000, 0.105414810000000, 0.814111980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.560886265000000, 0.105414810000000, 0.814111980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.310886265000000, 0.394585190000000, 0.185888020000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.810886265000000, 0.394585190000000, 0.185888020000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.310886265000000, 0.394585190000000, 0.685888020000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.810886265000000, 0.394585190000000, 0.685888020000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.189113735000000, 0.394585190000000, 0.064111980000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.689113735000000, 0.394585190000000, 0.064111980000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.189113735000000, 0.394585190000000, 0.564111980000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.689113735000000, 0.394585190000000, 0.564111980000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.439113735000000, 0.105414810000000, 0.435888020000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.939113735000000, 0.105414810000000, 0.435888020000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.439113735000000, 0.105414810000000, 0.935888020000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.939113735000000, 0.105414810000000, 0.935888020000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.310908975000000, 0.894572840000000, 0.314092945000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.810908975000000, 0.894572840000000, 0.314092945000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.310908975000000, 0.894572840000000, 0.814092945000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.810908975000000, 0.894572840000000, 0.814092945000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.060908975000000, 0.605427160000000, 0.185907055000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.560908975000000, 0.605427160000000, 0.185907055000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.060908975000000, 0.605427160000000, 0.685907055000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.560908975000000, 0.605427160000000, 0.685907055000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.439091025000000, 0.605427160000000, 0.064092945000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.939091025000000, 0.605427160000000, 0.064092945000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.439091025000000, 0.605427160000000, 0.564092945000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.939091025000000, 0.605427160000000, 0.564092945000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.189091025000000, 0.894572840000000, 0.435907055000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.689091025000000, 0.894572840000000, 0.435907055000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.189091025000000, 0.894572840000000, 0.935907055000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.689091025000000, 0.894572840000000, 0.935907055000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.189091025000000, 0.105427160000000, 0.185907055000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.689091025000000, 0.105427160000000, 0.185907055000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.189091025000000, 0.105427160000000, 0.685907055000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.689091025000000, 0.105427160000000, 0.685907055000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.439091025000000, 0.394572840000000, 0.314092945000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.939091025000000, 0.394572840000000, 0.314092945000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.439091025000000, 0.394572840000000, 0.814092945000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.939091025000000, 0.394572840000000, 0.814092945000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.060908975000000, 0.394572840000000, 0.435907055000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.560908975000000, 0.394572840000000, 0.435907055000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.060908975000000, 0.394572840000000, 0.935907055000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.560908975000000, 0.394572840000000, 0.935907055000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.310908975000000, 0.105427160000000, 0.064092945000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.810908975000000, 0.105427160000000, 0.064092945000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.310908975000000, 0.105427160000000, 0.564092945000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.810908975000000, 0.105427160000000, 0.564092945000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.060886265000000, 0.894585190000000, 0.064111980000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.560886265000000, 0.894585190000000, 0.064111980000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.060886265000000, 0.894585190000000, 0.564111980000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.560886265000000, 0.894585190000000, 0.564111980000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.310886265000000, 0.605414810000000, 0.435888020000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.810886265000000, 0.605414810000000, 0.435888020000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.310886265000000, 0.605414810000000, 0.935888020000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.810886265000000, 0.605414810000000, 0.935888020000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.189113735000000, 0.605414810000000, 0.314111980000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.689113735000000, 0.605414810000000, 0.314111980000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.189113735000000, 0.605414810000000, 0.814111980000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.689113735000000, 0.605414810000000, 0.814111980000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.439113735000000, 0.894585190000000, 0.185888020000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.939113735000000, 0.894585190000000, 0.185888020000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.439113735000000, 0.894585190000000, 0.685888020000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.939113735000000, 0.894585190000000, 0.685888020000000 ] mass: 78.960000 reduced_to: 77 - symbol: Th # 81 coordinates: [ 0.125012315000000, 0.853810080000000, 0.250009615000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 82 coordinates: [ 0.625012315000000, 0.853810080000000, 0.250009615000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 83 coordinates: [ 0.125012315000000, 0.853810080000000, 0.750009615000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 84 coordinates: [ 0.625012315000000, 0.853810080000000, 0.750009615000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 85 coordinates: [ 0.375012315000000, 0.646189920000000, 0.249990385000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 86 coordinates: [ 0.875012315000000, 0.646189920000000, 0.249990385000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 87 coordinates: [ 0.375012315000000, 0.646189920000000, 0.749990385000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 88 coordinates: [ 0.875012315000000, 0.646189920000000, 0.749990385000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 89 coordinates: [ 0.124987685000000, 0.646189920000000, 0.000009615000000 ] mass: 232.038060 reduced_to: 89 - symbol: Th # 90 coordinates: [ 0.624987685000000, 0.646189920000000, 0.000009615000000 ] mass: 232.038060 reduced_to: 89 - symbol: Th # 91 coordinates: [ 0.124987685000000, 0.646189920000000, 0.500009615000000 ] mass: 232.038060 reduced_to: 89 - symbol: Th # 92 coordinates: [ 0.624987685000000, 0.646189920000000, 0.500009615000000 ] mass: 232.038060 reduced_to: 89 - symbol: Th # 93 coordinates: [ 0.374987685000000, 0.853810080000000, 0.499990385000000 ] mass: 232.038060 reduced_to: 93 - symbol: Th # 94 coordinates: [ 0.874987685000000, 0.853810080000000, 0.499990385000000 ] mass: 232.038060 reduced_to: 93 - symbol: Th # 95 coordinates: [ 0.374987685000000, 0.853810080000000, 0.999990385000000 ] mass: 232.038060 reduced_to: 93 - symbol: Th # 96 coordinates: [ 0.874987685000000, 0.853810080000000, 0.999990385000000 ] mass: 232.038060 reduced_to: 93 - symbol: Th # 97 coordinates: [ 0.374987685000000, 0.146189920000000, 0.249990385000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 98 coordinates: [ 0.874987685000000, 0.146189920000000, 0.249990385000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 99 coordinates: [ 0.374987685000000, 0.146189920000000, 0.749990385000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 100 coordinates: [ 0.874987685000000, 0.146189920000000, 0.749990385000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 101 coordinates: [ 0.124987685000000, 0.353810080000000, 0.250009615000000 ] mass: 232.038060 reduced_to: 101 - symbol: Th # 102 coordinates: [ 0.624987685000000, 0.353810080000000, 0.250009615000000 ] mass: 232.038060 reduced_to: 101 - symbol: Th # 103 coordinates: [ 0.124987685000000, 0.353810080000000, 0.750009615000000 ] mass: 232.038060 reduced_to: 101 - symbol: Th # 104 coordinates: [ 0.624987685000000, 0.353810080000000, 0.750009615000000 ] mass: 232.038060 reduced_to: 101 - symbol: Th # 105 coordinates: [ 0.375012315000000, 0.353810080000000, 0.499990385000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 106 coordinates: [ 0.875012315000000, 0.353810080000000, 0.499990385000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 107 coordinates: [ 0.375012315000000, 0.353810080000000, 0.999990385000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 108 coordinates: [ 0.875012315000000, 0.353810080000000, 0.999990385000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 109 coordinates: [ 0.125012315000000, 0.146189920000000, 0.000009615000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 110 coordinates: [ 0.625012315000000, 0.146189920000000, 0.000009615000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 111 coordinates: [ 0.125012315000000, 0.146189920000000, 0.500009615000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 112 coordinates: [ 0.625012315000000, 0.146189920000000, 0.500009615000000 ] mass: 232.038060 reduced_to: 109born_effective_charge:- # 1 (Se) - [ -4.006375730000000, 0.000000000000000, -0.000152020000000 ] - [ 0.000000000000000, -1.634226540000000, 0.000000000000000 ] - [ 0.000899530000000, 0.000000000000000, -4.006341720000000 ]- # 2 (Se) - [ -4.006375730000000, 0.000000000000000, 0.000152020000000 ] - [ 0.000000000000000, -1.634226540000000, 0.000000000000000 ] - [ -0.000899530000000, 0.000000000000000, -4.006341720000000 ]- # 3 (Se) - [ -4.006375730000000, 0.000000000000000, -0.000152020000000 ] - [ 0.000000000000000, -1.634226540000000, 0.000000000000000 ] - [ 0.000899530000000, 0.000000000000000, -4.006341720000000 ]- # 4 (Se) - [ -4.006375730000000, 0.000000000000000, 0.000152020000000 ] - [ 0.000000000000000, -1.634226540000000, 0.000000000000000 ] - [ -0.000899530000000, 0.000000000000000, -4.006341720000000 ]- # 5 (Se) - [ -1.133258170000000, 0.129902270000000, -1.956392790000000 ] - [ 0.162973300000000, -2.559082570000000, -0.162845730000000 ] - [ -1.956605740000000, -0.129813290000000, -1.133100560000000 ]- # 6 (Se) - [ -1.133258170000000, -0.129902270000000, 1.956392790000000 ] - [ -0.162973300000000, -2.559082570000000, -0.162845730000000 ] - [ 1.956605740000000, -0.129813290000000, -1.133100560000000 ]- # 7 (Se) - [ -1.133258170000000, 0.129902270000000, 1.956392790000000 ] - [ 0.162973300000000, -2.559082570000000, 0.162845730000000 ] - [ 1.956605740000000, 0.129813290000000, -1.133100560000000 ]- # 8 (Se) - [ -1.133258170000000, -0.129902270000000, -1.956392790000000 ] - [ -0.162973300000000, -2.559082570000000, 0.162845730000000 ] - [ -1.956605740000000, 0.129813290000000, -1.133100560000000 ]- # 9 (Se) - [ -1.141101360000000, -0.130334610000000, -1.948427300000000 ] - [ -0.162613780000000, -2.560753880000000, 0.162613990000000 ] - [ -1.948197080000000, 0.130365810000000, -1.141181530000000 ]- # 10 (Se) - [ -1.141101360000000, 0.130334610000000, 1.948427300000000 ] - [ 0.162613780000000, -2.560753880000000, 0.162613990000000 ] - [ 1.948197080000000, 0.130365810000000, -1.141181530000000 ]- # 11 (Se) - [ -1.141101360000000, -0.130334610000000, 1.948427300000000 ] - [ -0.162613780000000, -2.560753880000000, -0.162613990000000 ] - [ 1.948197080000000, -0.130365810000000, -1.141181530000000 ]- # 12 (Se) - [ -1.141101360000000, 0.130334610000000, -1.948427300000000 ] - [ 0.162613780000000, -2.560753880000000, -0.162613990000000 ] - [ -1.948197080000000, -0.130365810000000, -1.141181530000000 ]- # 13 (Se) - [ -1.141101360000000, -0.130334610000000, -1.948427300000000 ] - [ -0.162613780000000, -2.560753880000000, 0.162613990000000 ] - [ -1.948197080000000, 0.130365810000000, -1.141181530000000 ]- # 14 (Se) - [ -1.141101360000000, 0.130334610000000, 1.948427300000000 ] - [ 0.162613780000000, -2.560753880000000, 0.162613990000000 ] - [ 1.948197080000000, 0.130365810000000, -1.141181530000000 ]- # 15 (Se) - [ -1.141101360000000, -0.130334610000000, 1.948427300000000 ] - [ -0.162613780000000, -2.560753880000000, -0.162613990000000 ] - [ 1.948197080000000, -0.130365810000000, -1.141181530000000 ]- # 16 (Se) - [ -1.141101360000000, 0.130334610000000, -1.948427300000000 ] - [ 0.162613780000000, -2.560753880000000, -0.162613990000000 ] - [ -1.948197080000000, -0.130365810000000, -1.141181530000000 ]- # 17 (Se) - [ -1.133258170000000, -0.129902270000000, -1.956392790000000 ] - [ -0.162973300000000, -2.559082570000000, 0.162845730000000 ] - [ -1.956605740000000, 0.129813290000000, -1.133100560000000 ]- # 18 (Se) - [ -1.133258170000000, 0.129902270000000, 1.956392790000000 ] - [ 0.162973300000000, -2.559082570000000, 0.162845730000000 ] - [ 1.956605740000000, 0.129813290000000, -1.133100560000000 ]- # 19 (Se) - [ -1.133258170000000, -0.129902270000000, 1.956392790000000 ] - [ -0.162973300000000, -2.559082570000000, -0.162845730000000 ] - [ 1.956605740000000, -0.129813290000000, -1.133100560000000 ]- # 20 (Se) - [ -1.133258170000000, 0.129902270000000, -1.956392790000000 ] - [ 0.162973300000000, -2.559082570000000, -0.162845730000000 ] - [ -1.956605740000000, -0.129813290000000, -1.133100560000000 ]- # 21 (Th) - [ 4.277547390000000, -0.002850150000000, 0.282855450000000 ] - [ 0.000279870000000, 5.936949730000000, 0.000377410000000 ] - [ 0.282867020000000, 0.000021790000000, 4.277452940000000 ]- # 22 (Th) - [ 4.277547390000000, 0.002850150000000, -0.282855450000000 ] - [ -0.000279870000000, 5.936949730000000, 0.000377410000000 ] - [ -0.282867020000000, 0.000021790000000, 4.277452940000000 ]- # 23 (Th) - [ 4.277547390000000, -0.002850150000000, -0.282855450000000 ] - [ 0.000279870000000, 5.936949730000000, -0.000377410000000 ] - [ -0.282867020000000, -0.000021790000000, 4.277452940000000 ]- # 24 (Th) - [ 4.277547390000000, 0.002850150000000, 0.282855450000000 ] - [ -0.000279870000000, 5.936949730000000, -0.000377410000000 ] - [ 0.282867020000000, -0.000021790000000, 4.277452940000000 ]- # 25 (Th) - [ 4.277547390000000, -0.002850150000000, 0.282855450000000 ] - [ 0.000279870000000, 5.936949730000000, 0.000377410000000 ] - [ 0.282867020000000, 0.000021790000000, 4.277452940000000 ]- # 26 (Th) - [ 4.277547390000000, 0.002850150000000, -0.282855450000000 ] - [ -0.000279870000000, 5.936949730000000, 0.000377410000000 ] - [ -0.282867020000000, 0.000021790000000, 4.277452940000000 ]- # 27 (Th) - [ 4.277547390000000, -0.002850150000000, -0.282855450000000 ] - [ 0.000279870000000, 5.936949730000000, -0.000377410000000 ] - [ -0.282867020000000, -0.000021790000000, 4.277452940000000 ]- # 28 (Th) - [ 4.277547390000000, 0.002850150000000, 0.282855450000000 ] - [ -0.000279870000000, 5.936949730000000, -0.000377410000000 ] - [ 0.282867020000000, -0.000021790000000, 4.277452940000000 ]dielectric_constant: - 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