# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e7814126-dc68-4afb-a0bc-c812dd9140b4/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 Ca(HoSe2)2 / P2/m (10) / materials id 675701](https://mdr.nims.go.jp/datasets/b596d0e5-dff2-4e3d-9d11-b70c908ac251) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2/m" number: 10 Hall_symbol: "-P 2y"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.915220690152530, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.060550160000000, 0.000000000000000 ] # b - [ -2.186376638505291, 0.000000000000000, 6.750877988518504 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: Se # 4 coordinates: [ 0.757503190748694, 0.500000000000000, 0.766445530076105 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.740291479043930, 0.000000000000000, 0.242531250153408 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.259708520956070, 0.000000000000000, 0.757468749846592 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.242496809251306, 0.500000000000000, 0.233554469923895 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.144608544659179, 0.000000000000000, 0.046833722118634 ] # a* - [ 0.000000000000000, 0.246272047037094, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148128880673113 ] # c*unit_cell: lattice: - [ 6.915220690152530, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.060550160000000, 0.000000000000000 ] # b - [ -2.186376638505291, 0.000000000000000, 6.750877988518504 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.757503190748694, 0.500000000000000, 0.766445530076105 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.740291479043930, 0.000000000000000, 0.242531250153408 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.259708520956070, 0.000000000000000, 0.757468749846592 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.242496809251306, 0.500000000000000, 0.233554469923895 ] mass: 78.960000 reduced_to: 7supercell: lattice: - [ 13.830441380305061, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.242200640000000, 0.000000000000000 ] # b - [ -4.372753277010582, 0.000000000000000, 13.501755977037009 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.125000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.125000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.375000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.375000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.625000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.625000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.875000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.875000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.125000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.125000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.375000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.375000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.625000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.625000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.875000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.875000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ho # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 19 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 20 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 27 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 28 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 33 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 34 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 35 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 36 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 37 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 38 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 39 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 40 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 41 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 42 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 43 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 44 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 45 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 46 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 47 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 48 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Se # 49 coordinates: [ 0.378751595374347, 0.125000000000000, 0.383222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.878751595374347, 0.125000000000000, 0.383222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.378751595374347, 0.375000000000000, 0.383222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.878751595374347, 0.375000000000000, 0.383222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.378751595374347, 0.625000000000000, 0.383222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.878751595374347, 0.625000000000000, 0.383222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.378751595374347, 0.875000000000000, 0.383222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.878751595374347, 0.875000000000000, 0.383222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.378751595374347, 0.125000000000000, 0.883222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 58 coordinates: [ 0.878751595374347, 0.125000000000000, 0.883222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 59 coordinates: [ 0.378751595374347, 0.375000000000000, 0.883222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 60 coordinates: [ 0.878751595374347, 0.375000000000000, 0.883222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 61 coordinates: [ 0.378751595374347, 0.625000000000000, 0.883222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 62 coordinates: [ 0.878751595374347, 0.625000000000000, 0.883222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 63 coordinates: [ 0.378751595374347, 0.875000000000000, 0.883222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 64 coordinates: [ 0.878751595374347, 0.875000000000000, 0.883222765038053 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 65 coordinates: [ 0.370145739521965, 0.000000000000000, 0.121265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.870145739521965, 0.000000000000000, 0.121265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.370145739521965, 0.250000000000000, 0.121265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.870145739521965, 0.250000000000000, 0.121265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.370145739521965, 0.500000000000000, 0.121265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.870145739521965, 0.500000000000000, 0.121265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.370145739521965, 0.750000000000000, 0.121265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.870145739521965, 0.750000000000000, 0.121265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.370145739521965, 0.000000000000000, 0.621265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 74 coordinates: [ 0.870145739521965, 0.000000000000000, 0.621265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 75 coordinates: [ 0.370145739521965, 0.250000000000000, 0.621265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 76 coordinates: [ 0.870145739521965, 0.250000000000000, 0.621265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 77 coordinates: [ 0.370145739521965, 0.500000000000000, 0.621265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 78 coordinates: [ 0.870145739521965, 0.500000000000000, 0.621265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 79 coordinates: [ 0.370145739521965, 0.750000000000000, 0.621265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 80 coordinates: [ 0.870145739521965, 0.750000000000000, 0.621265625076704 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 81 coordinates: [ 0.129854260478035, 0.000000000000000, 0.378734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.629854260478035, 0.000000000000000, 0.378734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.129854260478035, 0.250000000000000, 0.378734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.629854260478035, 0.250000000000000, 0.378734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.129854260478035, 0.500000000000000, 0.378734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.629854260478035, 0.500000000000000, 0.378734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.129854260478035, 0.750000000000000, 0.378734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.629854260478035, 0.750000000000000, 0.378734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.129854260478035, 0.000000000000000, 0.878734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 90 coordinates: [ 0.629854260478035, 0.000000000000000, 0.878734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 91 coordinates: [ 0.129854260478035, 0.250000000000000, 0.878734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 92 coordinates: [ 0.629854260478035, 0.250000000000000, 0.878734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 93 coordinates: [ 0.129854260478035, 0.500000000000000, 0.878734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 94 coordinates: [ 0.629854260478035, 0.500000000000000, 0.878734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 95 coordinates: [ 0.129854260478035, 0.750000000000000, 0.878734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 96 coordinates: [ 0.629854260478035, 0.750000000000000, 0.878734374923296 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 97 coordinates: [ 0.121248404625653, 0.125000000000000, 0.116777234961948 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.621248404625653, 0.125000000000000, 0.116777234961948 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.121248404625653, 0.375000000000000, 0.116777234961948 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.621248404625653, 0.375000000000000, 0.116777234961948 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.121248404625653, 0.625000000000000, 0.116777234961948 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.621248404625653, 0.625000000000000, 0.116777234961948 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.121248404625653, 0.875000000000000, 0.116777234961948 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.621248404625653, 0.875000000000000, 0.116777234961948 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.121248404625653, 0.125000000000000, 0.616777234961947 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 106 coordinates: [ 0.621248404625653, 0.125000000000000, 0.616777234961947 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 107 coordinates: [ 0.121248404625653, 0.375000000000000, 0.616777234961947 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 108 coordinates: [ 0.621248404625653, 0.375000000000000, 0.616777234961947 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 109 coordinates: [ 0.121248404625653, 0.625000000000000, 0.616777234961947 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 110 coordinates: [ 0.621248404625653, 0.625000000000000, 0.616777234961947 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 111 coordinates: [ 0.121248404625653, 0.875000000000000, 0.616777234961947 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 112 coordinates: [ 0.621248404625653, 0.875000000000000, 0.616777234961947 ] mass: 78.960000 reduced_to: 97nac: born_effective_charge: - # 1 (Ca) - [ 2.209257228571428, 0.000000000000000, -0.200642970000000 ] - [ 0.000000000000000, 2.379335988571428, 0.000000000000000 ] - [ -0.193056960000000, 0.000000000000000, 3.702190361428571 ] - # 2 (Ho) - [ 3.613600518571428, 0.000000000000000, 0.033557420000000 ] - [ 0.000000000000000, 4.687522048571429, 0.000000000000000 ] - [ -0.142664890000000, 0.000000000000000, 2.039056141428572 ] - # 3 (Ho) - [ 5.282295798571428, 0.000000000000000, -0.064571590000000 ] - [ 0.000000000000000, 4.443912248571429, 0.000000000000000 ] - [ 0.090803050000000, 0.000000000000000, 2.494759011428571 ] - # 4 (Se) - [ -3.157511451428571, 0.000000000000000, 0.682794580000000 ] - [ 0.000000000000000, -2.696331721428571, 0.000000000000000 ] - [ 0.680064580000000, 0.000000000000000, -1.871547728571429 ] - # 5 (Se) - [ -2.395065321428572, 0.000000000000000, -0.566966010000000 ] - [ 0.000000000000000, -3.059053421428572, 0.000000000000000 ] - [ -0.557605180000000, 0.000000000000000, -2.246455028571429 ] - # 6 (Se) - [ -2.395065321428572, 0.000000000000000, -0.566966010000000 ] - [ 0.000000000000000, -3.059053421428572, 0.000000000000000 ] - [ -0.557605180000000, 0.000000000000000, -2.246455028571429 ] - # 7 (Se) - [ -3.157511451428571, 0.000000000000000, 0.682794580000000 ] - [ 0.000000000000000, -2.696331721428571, 0.000000000000000 ] - [ 0.680064580000000, 0.000000000000000, -1.871547728571429 ] dielectric_constant: - [ 7.623539110000000, 0.000000000000000, -0.094715600000000 ] - [ 0.000000000000000, 7.973011350000000, 0.000000000000000 ] - [ -0.094714740000000, 0.000000000000000, 6.101970110000001 ] 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: - [ 0.0064831684090091, 0.0076137065467764, 0.0000000000000000 ] - [ -0.0064831684090091, -0.0076137065467764, 0.0000000000000000 ] - [ -0.0030810973360027, 0.0000000000000000, 0.0095135082491201 ] - [ 0.0030810973360027, 0.0000000000000000, -0.0095135082491201 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 2 pair_distance: 6.91522069 displacements: - [ 0.0064831684090091, 0.0076137065467764, 0.0000000000000000 ] - [ -0.0064831684090091, -0.0076137065467764, 0.0000000000000000 ] - [ -0.0030810973360027, 0.0000000000000000, 0.0095135082491201 ] - [ 0.0030810973360027, 0.0000000000000000, -0.0095135082491201 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 3 pair_distance: 4.06055016 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 ] - [ -0.0030810973360027, 0.0000000000000000, 0.0095135082491201 ] - [ 0.0030810973360027, 0.0000000000000000, -0.0095135082491201 ] displacement_ids: [ 39, 40, 41, 42, 43, 44 ] - atom: 4 pair_distance: 8.01924839 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 ] - 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