# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/704ba67b-b917-49aa-aa18-7dc02709835c/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 [First-principles lattice thermal conductivity calculation for Cs4SiTe4 / P-43n (218) / materials id 574224](https://mdr.nims.go.jp/datasets/96d7aba1-d1f3-4354-9b51-0d921ffd4a60) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43n" number: 218 Hall_symbol: "P -4n 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Cs # 9 coordinates: [ 0.865412120215537, 0.350999962826010, 0.088406788549644 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.350511902273082, 0.350511902273082, 0.649488097726919 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.134587879784463, 0.649000037173990, 0.088406788549644 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.365412120215537, 0.588406788549644, 0.850999962826010 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.634587879784463, 0.588406788549644, 0.149000037173990 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.350999962826010, 0.088406788549644, 0.865412120215537 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.649488097726919, 0.350511902273082, 0.350511902273082 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.411593211450356, 0.149000037173990, 0.365412120215537 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.149000037173990, 0.634587879784463, 0.588406788549644 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.911593211450356, 0.865412120215537, 0.649000037173990 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.411593211450356, 0.850999962826010, 0.634587879784463 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.850999962826010, 0.634587879784463, 0.411593211450356 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.865412120215537, 0.649000037173990, 0.911593211450356 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.850511902273081, 0.149488097726919, 0.850511902273081 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.350999962826010, 0.911593211450356, 0.134587879784463 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.649488097726919, 0.649488097726919, 0.649488097726919 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.649000037173990, 0.088406788549644, 0.134587879784463 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.649000037173990, 0.911593211450356, 0.865412120215537 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.588406788549644, 0.149000037173990, 0.634587879784463 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.350511902273082, 0.649488097726919, 0.350511902273082 ] mass: 132.905452 - symbol: Cs # 29 coordinates: [ 0.134587879784463, 0.350999962826010, 0.911593211450356 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.149000037173990, 0.365412120215537, 0.411593211450356 ] mass: 132.905452 - symbol: Cs # 31 coordinates: [ 0.149488097726919, 0.850511902273081, 0.850511902273081 ] mass: 132.905452 - symbol: Cs # 32 coordinates: [ 0.850511902273081, 0.850511902273081, 0.149488097726919 ] mass: 132.905452 - symbol: Si # 33 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 - 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symbol: Te # 49 coordinates: [ 0.903028987554106, 0.903028987554106, 0.903028987554106 ] mass: 127.600000 - symbol: Te # 50 coordinates: [ 0.658217397458685, 0.094542943284781, 0.395156471042901 ] mass: 127.600000 - symbol: Te # 51 coordinates: [ 0.395156471042901, 0.341782602541315, 0.905457056715219 ] mass: 127.600000 - symbol: Te # 52 coordinates: [ 0.594542943284781, 0.841782602541315, 0.104843528957099 ] mass: 127.600000 - symbol: Te # 53 coordinates: [ 0.658217397458685, 0.905457056715219, 0.604843528957099 ] mass: 127.600000 - symbol: Te # 54 coordinates: [ 0.895156471042901, 0.594542943284781, 0.158217397458685 ] mass: 127.600000 - symbol: Te # 55 coordinates: [ 0.905457056715219, 0.395156471042901, 0.341782602541315 ] mass: 127.600000 - symbol: Te # 56 coordinates: [ 0.094542943284781, 0.604843528957099, 0.341782602541315 ] mass: 127.600000 - symbol: Te # 57 coordinates: [ 0.596971012445894, 0.596971012445894, 0.403028987554106 ] mass: 127.600000 - symbol: Te # 58 coordinates: [ 0.096971012445894, 0.903028987554106, 0.096971012445894 ] mass: 127.600000 - symbol: Te # 59 coordinates: [ 0.841782602541315, 0.104843528957099, 0.594542943284781 ] mass: 127.600000 - symbol: Te # 60 coordinates: [ 0.903028987554106, 0.096971012445894, 0.096971012445894 ] mass: 127.600000 - symbol: Te # 61 coordinates: [ 0.594542943284781, 0.158217397458685, 0.895156471042901 ] mass: 127.600000 - symbol: Te # 62 coordinates: [ 0.405457056715219, 0.841782602541315, 0.895156471042901 ] mass: 127.600000 - symbol: Te # 63 coordinates: [ 0.395156471042901, 0.658217397458685, 0.094542943284781 ] mass: 127.600000 - symbol: Te # 64 coordinates: [ 0.096971012445894, 0.096971012445894, 0.903028987554106 ] mass: 127.600000 - symbol: Te # 65 coordinates: [ 0.604843528957099, 0.658217397458685, 0.905457056715219 ] mass: 127.600000 - symbol: Te # 66 coordinates: [ 0.403028987554106, 0.403028987554106, 0.403028987554106 ] mass: 127.600000 - symbol: Te # 67 coordinates: [ 0.596971012445894, 0.403028987554106, 0.596971012445894 ] mass: 127.600000 - symbol: Te # 68 coordinates: [ 0.905457056715219, 0.604843528957099, 0.658217397458685 ] mass: 127.600000 - symbol: Te # 69 coordinates: [ 0.403028987554106, 0.596971012445894, 0.596971012445894 ] mass: 127.600000 - symbol: Te # 70 coordinates: [ 0.158217397458685, 0.104843528957099, 0.405457056715219 ] mass: 127.600000 - symbol: Te # 71 coordinates: [ 0.895156471042901, 0.405457056715219, 0.841782602541315 ] mass: 127.600000 - symbol: Te # 72 coordinates: [ 0.405457056715219, 0.158217397458685, 0.104843528957099 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.066573608523289, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.066573608523289, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066573608523289 ] # c*unit_cell: lattice: - [ 15.020967349999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.020967349999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.020967349999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.634587879784463, 0.411593211450356, 0.850999962826010 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.911593211450356, 0.134587879784463, 0.350999962826010 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.365412120215537, 0.411593211450356, 0.149000037173990 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.088406788549644, 0.134587879784463, 0.649000037173990 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.088406788549644, 0.865412120215537, 0.350999962826010 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.850999962826010, 0.365412120215537, 0.588406788549644 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.588406788549644, 0.850999962826010, 0.365412120215537 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.149488097726919, 0.149488097726919, 0.149488097726919 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.865412120215537, 0.350999962826010, 0.088406788549644 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.350511902273082, 0.350511902273082, 0.649488097726919 ] mass: 132.905452 reduced_to: 10 - 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symbol: Cs # 20 coordinates: [ 0.850999962826010, 0.634587879784463, 0.411593211450356 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.865412120215537, 0.649000037173990, 0.911593211450356 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.850511902273081, 0.149488097726919, 0.850511902273081 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.350999962826010, 0.911593211450356, 0.134587879784463 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.649488097726919, 0.649488097726919, 0.649488097726919 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.649000037173990, 0.088406788549644, 0.134587879784463 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.649000037173990, 0.911593211450356, 0.865412120215537 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.588406788549644, 0.149000037173990, 0.634587879784463 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.350511902273082, 0.649488097726919, 0.350511902273082 ] mass: 132.905452 reduced_to: 28 - 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symbol: Te # 65 coordinates: [ 0.604843528957099, 0.658217397458685, 0.905457056715219 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.403028987554106, 0.403028987554106, 0.403028987554106 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 67 coordinates: [ 0.596971012445894, 0.403028987554106, 0.596971012445894 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.905457056715219, 0.604843528957099, 0.658217397458685 ] mass: 127.600000 reduced_to: 68 - symbol: Te # 69 coordinates: [ 0.403028987554106, 0.596971012445894, 0.596971012445894 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.158217397458685, 0.104843528957099, 0.405457056715219 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 71 coordinates: [ 0.895156471042901, 0.405457056715219, 0.841782602541315 ] mass: 127.600000 reduced_to: 71 - symbol: Te # 72 coordinates: [ 0.405457056715219, 0.158217397458685, 0.104843528957099 ] mass: 127.600000 reduced_to: 72supercell: lattice: - [ 15.020967349999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.020967349999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.020967349999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.634587879784463, 0.411593211450356, 0.850999962826010 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.911593211450356, 0.134587879784463, 0.350999962826010 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.365412120215537, 0.411593211450356, 0.149000037173990 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.088406788549644, 0.134587879784463, 0.649000037173990 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.088406788549644, 0.865412120215537, 0.350999962826010 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.850999962826010, 0.365412120215537, 0.588406788549644 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.588406788549644, 0.850999962826010, 0.365412120215537 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.149488097726919, 0.149488097726919, 0.149488097726919 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.865412120215537, 0.350999962826010, 0.088406788549644 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.350511902273082, 0.350511902273082, 0.649488097726919 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.134587879784463, 0.649000037173990, 0.088406788549644 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.365412120215537, 0.588406788549644, 0.850999962826010 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.634587879784463, 0.588406788549644, 0.149000037173990 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.350999962826010, 0.088406788549644, 0.865412120215537 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.649488097726919, 0.350511902273082, 0.350511902273082 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.411593211450356, 0.149000037173990, 0.365412120215537 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.149000037173990, 0.634587879784463, 0.588406788549644 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.911593211450356, 0.865412120215537, 0.649000037173990 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.411593211450356, 0.850999962826010, 0.634587879784463 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.850999962826010, 0.634587879784463, 0.411593211450356 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.865412120215537, 0.649000037173990, 0.911593211450356 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.850511902273081, 0.149488097726919, 0.850511902273081 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.350999962826010, 0.911593211450356, 0.134587879784463 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.649488097726919, 0.649488097726919, 0.649488097726919 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.649000037173990, 0.088406788549644, 0.134587879784463 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.649000037173990, 0.911593211450356, 0.865412120215537 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.588406788549644, 0.149000037173990, 0.634587879784463 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.350511902273082, 0.649488097726919, 0.350511902273082 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.134587879784463, 0.350999962826010, 0.911593211450356 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.149000037173990, 0.365412120215537, 0.411593211450356 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.149488097726919, 0.850511902273081, 0.850511902273081 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.850511902273081, 0.850511902273081, 0.149488097726919 ] mass: 132.905452 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 40 - symbol: Te # 41 coordinates: [ 0.104843528957099, 0.405457056715219, 0.158217397458685 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.341782602541315, 0.094542943284781, 0.604843528957099 ] mass: 127.600000 reduced_to: 42 - symbol: Te # 43 coordinates: [ 0.841782602541315, 0.895156471042901, 0.405457056715219 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.158217397458685, 0.895156471042901, 0.594542943284781 ] mass: 127.600000 reduced_to: 44 - symbol: Te # 45 coordinates: [ 0.341782602541315, 0.905457056715219, 0.395156471042901 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.604843528957099, 0.341782602541315, 0.094542943284781 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.104843528957099, 0.594542943284781, 0.841782602541315 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 48 coordinates: [ 0.094542943284781, 0.395156471042901, 0.658217397458685 ] mass: 127.600000 reduced_to: 48 - symbol: Te # 49 coordinates: [ 0.903028987554106, 0.903028987554106, 0.903028987554106 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.658217397458685, 0.094542943284781, 0.395156471042901 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.395156471042901, 0.341782602541315, 0.905457056715219 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.594542943284781, 0.841782602541315, 0.104843528957099 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.658217397458685, 0.905457056715219, 0.604843528957099 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.895156471042901, 0.594542943284781, 0.158217397458685 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 55 coordinates: [ 0.905457056715219, 0.395156471042901, 0.341782602541315 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.094542943284781, 0.604843528957099, 0.341782602541315 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 57 coordinates: [ 0.596971012445894, 0.596971012445894, 0.403028987554106 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.096971012445894, 0.903028987554106, 0.096971012445894 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.841782602541315, 0.104843528957099, 0.594542943284781 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 60 coordinates: [ 0.903028987554106, 0.096971012445894, 0.096971012445894 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 61 coordinates: [ 0.594542943284781, 0.158217397458685, 0.895156471042901 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.405457056715219, 0.841782602541315, 0.895156471042901 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 63 coordinates: [ 0.395156471042901, 0.658217397458685, 0.094542943284781 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 64 coordinates: [ 0.096971012445894, 0.096971012445894, 0.903028987554106 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.604843528957099, 0.658217397458685, 0.905457056715219 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.403028987554106, 0.403028987554106, 0.403028987554106 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 67 coordinates: [ 0.596971012445894, 0.403028987554106, 0.596971012445894 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.905457056715219, 0.604843528957099, 0.658217397458685 ] mass: 127.600000 reduced_to: 68 - symbol: Te # 69 coordinates: [ 0.403028987554106, 0.596971012445894, 0.596971012445894 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.158217397458685, 0.104843528957099, 0.405457056715219 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 71 coordinates: [ 0.895156471042901, 0.405457056715219, 0.841782602541315 ] mass: 127.600000 reduced_to: 71 - symbol: Te # 72 coordinates: [ 0.405457056715219, 0.158217397458685, 0.104843528957099 ] mass: 127.600000 reduced_to: 72nac: born_effective_charge: - # 1 (Cs) - [ 1.210143510000000, 0.058560450000000, -0.068957920000000 ] - [ 0.255122750000000, 1.279115080000000, -0.265039650000000 ] - [ -0.228013200000000, -0.058845020000000, 1.289501950000001 ] - # 2 (Cs) - [ 1.279115080000000, 0.255122750000000, -0.265039650000000 ] - [ 0.058560450000000, 1.210143510000000, -0.068957920000000 ] - [ -0.058845020000000, -0.228013200000000, 1.289501950000001 ] - # 3 (Cs) - [ 1.210143510000000, -0.058560450000000, -0.068957920000000 ] - [ -0.255122750000000, 1.279115080000000, 0.265039650000000 ] - [ -0.228013200000000, 0.058845020000000, 1.289501950000001 ] - # 4 (Cs) - [ 1.279115080000000, -0.255122750000000, -0.265039650000000 ] - [ -0.058560450000000, 1.210143510000000, 0.068957920000000 ] - [ -0.058845020000000, 0.228013200000000, 1.289501950000001 ] - # 5 (Cs) - [ 1.279115080000000, 0.255122750000000, 0.265039650000000 ] - [ 0.058560450000000, 1.210143510000000, 0.068957920000000 ] - [ 0.058845020000000, 0.228013200000000, 1.289501950000001 ] - # 6 (Cs) - [ 1.289501950000001, 0.228013200000000, 0.058845020000000 ] - [ 0.068957920000000, 1.210143510000000, 0.058560450000000 ] - [ 0.265039650000000, 0.255122750000000, 1.279115080000000 ] - # 7 (Cs) - [ 1.279115080000000, 0.265039650000000, 0.255122750000000 ] - [ 0.058845020000000, 1.289501950000001, 0.228013200000000 ] - [ 0.058560450000000, 0.068957920000000, 1.210143510000000 ] - # 8 (Cs) - [ 1.265660100000001, 0.054671170000000, 0.235128570000000 ] - [ 0.235128570000000, 1.265660100000001, 0.054671170000000 ] - [ 0.054671170000000, 0.235128570000000, 1.265660100000001 ] - # 9 (Cs) - [ 1.210143510000000, 0.068957920000000, 0.058560450000000 ] - [ 0.228013200000000, 1.289501950000001, 0.058845020000000 ] - [ 0.255122750000000, 0.265039650000000, 1.279115080000000 ] - # 10 (Cs) - [ 1.265660100000001, 0.235128570000000, -0.054671170000000 ] - [ 0.054671170000000, 1.265660100000001, -0.235128570000000 ] - [ -0.235128570000000, -0.054671170000000, 1.265660100000001 ] - # 11 (Cs) - [ 1.210143510000000, 0.068957920000000, -0.058560450000000 ] - [ 0.228013200000000, 1.289501950000001, -0.058845020000000 ] - [ -0.255122750000000, -0.265039650000000, 1.279115080000000 ] - # 12 (Cs) - [ 1.210143510000000, 0.058560450000000, 0.068957920000000 ] - [ 0.255122750000000, 1.279115080000000, 0.265039650000000 ] - [ 0.228013200000000, 0.058845020000000, 1.289501950000001 ] - # 13 (Cs) - [ 1.210143510000000, -0.058560450000000, 0.068957920000000 ] - [ -0.255122750000000, 1.279115080000000, -0.265039650000000 ] - [ 0.228013200000000, -0.058845020000000, 1.289501950000001 ] - # 14 (Cs) - [ 1.289501950000001, 0.058845020000000, 0.228013200000000 ] - [ 0.265039650000000, 1.279115080000000, 0.255122750000000 ] - [ 0.068957920000000, 0.058560450000000, 1.210143510000000 ] - # 15 (Cs) - [ 1.265660100000001, -0.235128570000000, -0.054671170000000 ] - [ -0.054671170000000, 1.265660100000001, 0.235128570000000 ] - [ -0.235128570000000, 0.054671170000000, 1.265660100000001 ] - # 16 (Cs) - [ 1.279115080000000, 0.265039650000000, -0.255122750000000 ] - [ 0.058845020000000, 1.289501950000001, -0.228013200000000 ] - [ -0.058560450000000, -0.068957920000000, 1.210143510000000 ] - # 17 (Cs) - [ 1.289501950000001, 0.228013200000000, -0.058845020000000 ] - [ 0.068957920000000, 1.210143510000000, -0.058560450000000 ] - [ -0.265039650000000, -0.255122750000000, 1.279115080000000 ] - # 18 (Cs) - [ 1.279115080000000, -0.255122750000000, 0.265039650000000 ] - [ -0.058560450000000, 1.210143510000000, -0.068957920000000 ] - [ 0.058845020000000, -0.228013200000000, 1.289501950000001 ] - # 19 (Cs) - [ 1.279115080000000, -0.265039650000000, 0.255122750000000 ] - [ -0.058845020000000, 1.289501950000001, -0.228013200000000 ] - [ 0.058560450000000, -0.068957920000000, 1.210143510000000 ] - # 20 (Cs) - [ 1.289501950000001, -0.228013200000000, -0.058845020000000 ] - [ -0.068957920000000, 1.210143510000000, 0.058560450000000 ] - [ -0.265039650000000, 0.255122750000000, 1.279115080000000 ] - # 21 (Cs) - [ 1.210143510000000, -0.068957920000000, -0.058560450000000 ] - [ -0.228013200000000, 1.289501950000001, 0.058845020000000 ] - [ -0.255122750000000, 0.265039650000000, 1.279115080000000 ] - # 22 (Cs) - [ 1.265660100000001, -0.054671170000000, 0.235128570000000 ] - [ -0.235128570000000, 1.265660100000001, -0.054671170000000 ] - [ 0.054671170000000, -0.235128570000000, 1.265660100000001 ] - # 23 (Cs) - [ 1.289501950000001, -0.058845020000000, -0.228013200000000 ] - [ -0.265039650000000, 1.279115080000000, 0.255122750000000 ] - [ -0.068957920000000, 0.058560450000000, 1.210143510000000 ] - # 24 (Cs) - [ 1.265660100000001, 0.235128570000000, 0.054671170000000 ] - [ 0.054671170000000, 1.265660100000001, 0.235128570000000 ] - [ 0.235128570000000, 0.054671170000000, 1.265660100000001 ] - # 25 (Cs) - [ 1.289501950000001, -0.058845020000000, 0.228013200000000 ] - [ -0.265039650000000, 1.279115080000000, -0.255122750000000 ] - [ 0.068957920000000, -0.058560450000000, 1.210143510000000 ] - # 26 (Cs) - [ 1.289501950000001, 0.058845020000000, -0.228013200000000 ] - [ 0.265039650000000, 1.279115080000000, -0.255122750000000 ] - [ -0.068957920000000, -0.058560450000000, 1.210143510000000 ] - # 27 (Cs) - [ 1.279115080000000, -0.265039650000000, -0.255122750000000 ] - [ -0.058845020000000, 1.289501950000001, 0.228013200000000 ] - [ -0.058560450000000, 0.068957920000000, 1.210143510000000 ] - # 28 (Cs) - [ 1.265660100000001, -0.235128570000000, 0.054671170000000 ] - [ -0.054671170000000, 1.265660100000001, -0.235128570000000 ] - [ 0.235128570000000, -0.054671170000000, 1.265660100000001 ] - # 29 (Cs) - [ 1.210143510000000, -0.068957920000000, 0.058560450000000 ] - [ -0.228013200000000, 1.289501950000001, -0.058845020000000 ] - [ 0.255122750000000, -0.265039650000000, 1.279115080000000 ] - # 30 (Cs) - [ 1.289501950000001, -0.228013200000000, 0.058845020000000 ] - [ -0.068957920000000, 1.210143510000000, -0.058560450000000 ] - [ 0.265039650000000, -0.255122750000000, 1.279115080000000 ] - # 31 (Cs) - [ 1.265660100000001, -0.054671170000000, -0.235128570000000 ] - [ -0.235128570000000, 1.265660100000001, 0.054671170000000 ] - [ -0.054671170000000, 0.235128570000000, 1.265660100000001 ] - # 32 (Cs) - [ 1.265660100000001, 0.054671170000000, -0.235128570000000 ] - [ 0.235128570000000, 1.265660100000001, -0.054671170000000 ] - [ -0.054671170000000, -0.235128570000000, 1.265660100000001 ] - # 33 (Si) - [ 2.220040420000001, -0.000000000000000, 0.032793540000000 ] - [ -0.000000000000000, 2.028681360000000, -0.000000000000000 ] - [ -0.032793540000000, -0.000000000000000, 2.220040420000001 ] - # 34 (Si) - [ 2.220040420000001, 0.032793540000000, -0.000000000000000 ] - [ -0.032793540000000, 2.220040420000001, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.028681360000000 ] - # 35 (Si) - [ 2.028681360000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.220040420000001, -0.032793540000000 ] - [ -0.000000000000000, 0.032793540000000, 2.220040420000001 ] - # 36 (Si) - [ 2.078715559999999, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.078715560000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.078715560000000 ] - # 37 (Si) - [ 2.028681360000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.220040420000001, 0.032793540000000 ] - [ -0.000000000000000, -0.032793540000000, 2.220040420000001 ] - # 38 (Si) - [ 2.220040420000001, -0.000000000000000, -0.032793540000000 ] - [ -0.000000000000000, 2.028681360000000, -0.000000000000000 ] - [ 0.032793540000000, -0.000000000000000, 2.220040420000001 ] - # 39 (Si) - [ 2.220040420000001, -0.032793540000000, -0.000000000000000 ] - [ 0.032793540000000, 2.220040420000001, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.028681360000000 ] - # 40 (Si) - [ 2.078715559999999, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.078715560000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.078715560000000 ] - # 41 (Te) - [ -1.895097510000000, 0.506287230000000, 0.411063000000000 ] - [ 0.476215290000000, -1.762008350000000, -0.438685280000000 ] - [ 0.458622360000000, -0.456858090000000, -1.776318570000001 ] - # 42 (Te) - [ -1.776318570000001, -0.456858090000000, -0.458622360000000 ] - [ -0.438685280000000, -1.762008350000000, -0.476215290000000 ] - [ -0.411063000000000, -0.506287230000000, -1.895097510000000 ] - # 43 (Te) - [ -1.776318570000001, 0.458622360000000, 0.456858090000000 ] - [ 0.411063000000000, -1.895097510000000, -0.506287230000000 ] - [ 0.438685280000000, -0.476215290000000, -1.762008350000000 ] - # 44 (Te) - [ -1.776318570000001, -0.458622360000000, 0.456858090000000 ] - [ -0.411063000000000, -1.895097510000000, 0.506287230000000 ] - [ 0.438685280000000, 0.476215290000000, -1.762008350000000 ] - # 45 (Te) - [ -1.776318570000001, 0.456858090000000, 0.458622360000000 ] - [ 0.438685280000000, -1.762008350000000, -0.476215290000000 ] - [ 0.411063000000000, -0.506287230000000, -1.895097510000000 ] - # 46 (Te) - [ -1.895097510000000, -0.411063000000000, -0.506287230000000 ] - [ -0.458622360000000, -1.776318570000001, -0.456858090000000 ] - [ -0.476215290000000, -0.438685280000000, -1.762008350000000 ] - # 47 (Te) - [ -1.895097510000000, -0.506287230000000, -0.411063000000000 ] - [ -0.476215290000000, -1.762008350000000, -0.438685280000000 ] - [ -0.458622360000000, -0.456858090000000, -1.776318570000001 ] - # 48 (Te) - [ -1.762008350000000, 0.476215290000000, 0.438685280000000 ] - [ 0.506287230000000, -1.895097510000000, -0.411063000000000 ] - [ 0.456858090000000, -0.458622360000000, -1.776318570000001 ] - # 49 (Te) - [ -1.747865650000001, -0.406619290000000, -0.415188030000000 ] - [ -0.415188030000000, -1.747865650000001, -0.406619290000000 ] - [ -0.406619290000000, -0.415188030000000, -1.747865650000001 ] - # 50 (Te) - [ -1.776318570000001, 0.456858090000000, -0.458622360000000 ] - [ 0.438685280000000, -1.762008350000000, 0.476215290000000 ] - [ -0.411063000000000, 0.506287230000000, -1.895097510000000 ] - # 51 (Te) - [ -1.895097510000000, 0.411063000000000, -0.506287230000000 ] - [ 0.458622360000000, -1.776318570000001, 0.456858090000000 ] - [ -0.476215290000000, 0.438685280000000, -1.762008350000000 ] - # 52 (Te) - [ -1.762008350000000, -0.438685280000000, -0.476215290000000 ] - [ -0.456858090000000, -1.776318570000001, -0.458622360000000 ] - [ -0.506287230000000, -0.411063000000000, -1.895097510000000 ] - # 53 (Te) - [ -1.776318570000001, -0.456858090000000, 0.458622360000000 ] - [ -0.438685280000000, -1.762008350000000, 0.476215290000000 ] - [ 0.411063000000000, 0.506287230000000, -1.895097510000000 ] - # 54 (Te) - [ -1.895097510000000, 0.506287230000000, -0.411063000000000 ] - [ 0.476215290000000, -1.762008350000000, 0.438685280000000 ] - [ -0.458622360000000, 0.456858090000000, -1.776318570000001 ] - # 55 (Te) - [ -1.762008350000000, -0.476215290000000, 0.438685280000000 ] - [ -0.506287230000000, -1.895097510000000, 0.411063000000000 ] - [ 0.456858090000000, 0.458622360000000, -1.776318570000001 ] - # 56 (Te) - [ -1.762008350000000, -0.476215290000000, -0.438685280000000 ] - [ -0.506287230000000, -1.895097510000000, -0.411063000000000 ] - [ -0.456858090000000, -0.458622360000000, -1.776318570000001 ] - # 57 (Te) - [ -1.747865650000001, -0.415188030000000, 0.406619290000000 ] - [ -0.406619290000000, -1.747865650000001, 0.415188030000000 ] - [ 0.415188030000000, 0.406619290000000, -1.747865650000001 ] - # 58 (Te) - [ -1.747865650000001, 0.406619290000000, -0.415188030000000 ] - [ 0.415188030000000, -1.747865650000001, 0.406619290000000 ] - [ -0.406619290000000, 0.415188030000000, -1.747865650000001 ] - # 59 (Te) - [ -1.776318570000001, -0.458622360000000, -0.456858090000000 ] - [ -0.411063000000000, -1.895097510000000, -0.506287230000000 ] - [ -0.438685280000000, -0.476215290000000, -1.762008350000000 ] - # 60 (Te) - [ -1.747865650000001, 0.406619290000000, 0.415188030000000 ] - [ 0.415188030000000, -1.747865650000001, -0.406619290000000 ] - [ 0.406619290000000, -0.415188030000000, -1.747865650000001 ] - # 61 (Te) - [ -1.762008350000000, 0.438685280000000, 0.476215290000000 ] - [ 0.456858090000000, -1.776318570000001, -0.458622360000000 ] - [ 0.506287230000000, -0.411063000000000, -1.895097510000000 ] - # 62 (Te) - [ -1.762008350000000, 0.438685280000000, -0.476215290000000 ] - [ 0.456858090000000, -1.776318570000001, 0.458622360000000 ] - [ -0.506287230000000, 0.411063000000000, -1.895097510000000 ] - # 63 (Te) - [ -1.895097510000000, -0.411063000000000, 0.506287230000000 ] - [ -0.458622360000000, -1.776318570000001, 0.456858090000000 ] - [ 0.476215290000000, 0.438685280000000, -1.762008350000000 ] - # 64 (Te) - [ -1.747865650000001, -0.406619290000000, 0.415188030000000 ] - [ -0.415188030000000, -1.747865650000001, 0.406619290000000 ] - [ 0.406619290000000, 0.415188030000000, -1.747865650000001 ] - # 65 (Te) - [ -1.895097510000000, 0.411063000000000, 0.506287230000000 ] - [ 0.458622360000000, -1.776318570000001, -0.456858090000000 ] - [ 0.476215290000000, -0.438685280000000, -1.762008350000000 ] - # 66 (Te) - [ -1.747865650000001, -0.415188030000000, -0.406619290000000 ] - [ -0.406619290000000, -1.747865650000001, -0.415188030000000 ] - [ -0.415188030000000, -0.406619290000000, -1.747865650000001 ] - # 67 (Te) - [ -1.747865650000001, 0.415188030000000, -0.406619290000000 ] - [ 0.406619290000000, -1.747865650000001, 0.415188030000000 ] - [ -0.415188030000000, 0.406619290000000, -1.747865650000001 ] - # 68 (Te) - [ -1.762008350000000, 0.476215290000000, -0.438685280000000 ] - [ 0.506287230000000, -1.895097510000000, 0.411063000000000 ] - [ -0.456858090000000, 0.458622360000000, -1.776318570000001 ] - # 69 (Te) - [ -1.747865650000001, 0.415188030000000, 0.406619290000000 ] - [ 0.406619290000000, -1.747865650000001, -0.415188030000000 ] - [ 0.415188030000000, -0.406619290000000, -1.747865650000001 ] - # 70 (Te) - [ -1.776318570000001, 0.458622360000000, -0.456858090000000 ] - [ 0.411063000000000, -1.895097510000000, 0.506287230000000 ] - [ -0.438685280000000, 0.476215290000000, -1.762008350000000 ] - # 71 (Te) - [ -1.895097510000000, -0.506287230000000, 0.411063000000000 ] - [ -0.476215290000000, -1.762008350000000, 0.438685280000000 ] - [ 0.458622360000000, 0.456858090000000, -1.776318570000001 ] - # 72 (Te) - [ -1.762008350000000, -0.438685280000000, 0.476215290000000 ] - [ -0.456858090000000, -1.776318570000001, 0.458622360000000 ] - [ 0.506287230000000, 0.411063000000000, -1.895097510000000 ] dielectric_constant: - [ 4.536451729999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.536451729999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.536451729999997 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 23, 24, 25, 26, 27, 28 ] - atom: 2 pair_distance: 9.54113954 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 29, 30, 31, 32, 33, 34 ] - atom: 3 pair_distance: 6.03199172 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 59, 60, 61, 62, 63, 64 ] - atom: 8 pair_distance: 9.41799148 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68, 69, 70 ] - atom: 9 pair_distance: 5.05636580 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 71, 72, 73, 74, 75, 76 ] - atom: 10 pair_distance: 5.31150239 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 77, 78, 79, 80, 81, 82 ] - atom: 11 pair_distance: 9.04661377 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 83, 84, 85, 86, 87, 88 ] - atom: 12 pair_distance: 4.83755916 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 89, 90, 91, 92, 93, 94 ] - atom: 13 pair_distance: 5.20486999 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 95, 96, 97, 98, 99, 100 ] - atom: 14 pair_distance: 6.46214656 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 101, 102, 103, 104, 105, 106 ] - atom: 15 pair_distance: 7.56235402 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 107, 108, 109, 110, 111, 112 ] - atom: 16 pair_distance: 8.94318361 displacements: - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 149, 150, 151, 152, 153, 154 ] - atom: 23 pair_distance: 9.62800904 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 155, 156, 157, 158, 159, 160 ] - atom: 24 pair_distance: 4.68844373 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 161, 162, 163, 164, 165, 166 ] - atom: 25 pair_distance: 6.46214656 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 167, 168, 169, 170, 171, 172 ] - atom: 26 pair_distance: 7.51672110 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176, 177, 178 ] - atom: 27 pair_distance: 5.15816734 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 179, 180, 181, 182, 183, 184 ] - atom: 28 pair_distance: 9.34209155 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 185, 186, 187, 188, 189, 190 ] - atom: 29 pair_distance: 7.61998563 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 191, 192, 193, 194, 195, 196 ] - atom: 30 pair_distance: 9.86142854 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 197, 198, 199, 200, 201, 202 ] - atom: 31 pair_distance: 9.82664812 displacements: - 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[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 215, 216, 217, 218, 219, 220 ] - atom: 34 pair_distance: 5.84743649 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 221, 222, 223, 224, 225, 226 ] - atom: 35 pair_distance: 9.96964340 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 69 pair_distance: 9.93365279 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8639, 8640, 8641, 8642, 8643, 8644 ] - atom: 70 pair_distance: 8.92993742 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8645, 8646, 8647, 8648, 8649, 8650 ] - atom: 71 pair_distance: 7.53134770 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8651, 8652, 8653, 8654, 8655, 8656 ] - atom: 72 pair_distance: 8.92993742 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8657, 8658, 8659, 8660, 8661, 8662 ]displacement_pair_info: number_of_singles: 22 number_of_pairs: 8640 duplicated_supercell_ids: # 0 means perfect supercell - 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