# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9db3879e-869c-47b3-8a27-c5ae5006516a/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 Mg10Ge3(H2O9)2 / Pnnm (58) / materials id 560872](https://mdr.nims.go.jp/datasets/5222b68f-05db-4dea-a94e-3e7cd4181052) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.160500057197456 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.160500057197456 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 33 coordinates: [ 0.170793963994249, 0.322196482533528, 0.323685508013664 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.670793963994249, 0.322196482533528, 0.323685508013664 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.839499942802544 ] mass: 24.305000 reduced_to: 35 - symbol: Mg # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.839499942802544 ] mass: 24.305000 reduced_to: 35 - symbol: Mg # 37 coordinates: [ 0.420793963994249, 0.177803517466472, 0.176314491986336 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.920793963994249, 0.177803517466472, 0.176314491986336 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.329206036005751, 0.677803517466472, 0.676314491986336 ] mass: 24.305000 reduced_to: 39 - symbol: Mg # 40 coordinates: [ 0.829206036005751, 0.677803517466472, 0.676314491986336 ] mass: 24.305000 reduced_to: 39 - symbol: Ge # 41 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 43 coordinates: [ 0.242795523203702, 0.876802486307488, 0.500000000000000 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 44 coordinates: [ 0.742795523203702, 0.876802486307488, 0.500000000000000 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 47 coordinates: [ 0.007204476796298, 0.376802486307488, 0.000000000000000 ] mass: 72.640000 reduced_to: 47 - symbol: Ge # 48 coordinates: [ 0.507204476796299, 0.376802486307488, 0.000000000000000 ] mass: 72.640000 reduced_to: 47 - symbol: Ge # 49 coordinates: [ 0.492795523203702, 0.623197513692512, 0.000000000000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.992795523203702, 0.623197513692512, 0.000000000000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.257204476796298, 0.123197513692512, 0.500000000000000 ] mass: 72.640000 reduced_to: 51 - symbol: Ge # 52 coordinates: [ 0.757204476796298, 0.123197513692512, 0.500000000000000 ] mass: 72.640000 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.212418835372072, 0.688785309611641, 0.101542391330305 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.712418835372072, 0.688785309611641, 0.101542391330305 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.462418835372072, 0.811214690388359, 0.398457608669695 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.962418835372072, 0.811214690388359, 0.398457608669695 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.462418835372072, 0.811214690388359, 0.601542391330305 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.962418835372072, 0.811214690388359, 0.601542391330305 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.037581164627928, 0.188785309611641, 0.601542391330305 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.537581164627928, 0.188785309611641, 0.601542391330305 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.287581164627928, 0.311214690388358, 0.898457608669695 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.787581164627928, 0.311214690388358, 0.898457608669695 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.037581164627928, 0.188785309611641, 0.398457608669695 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.537581164627928, 0.188785309611641, 0.398457608669695 ] mass: 1.007940 reduced_to: 63 - symbol: H # 65 coordinates: [ 0.287581164627928, 0.311214690388358, 0.101542391330305 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.787581164627928, 0.311214690388358, 0.101542391330305 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.212418835372072, 0.688785309611641, 0.898457608669695 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.712418835372072, 0.688785309611641, 0.898457608669695 ] mass: 1.007940 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.341315889141257, 0.081731099931484, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.841315889141257, 0.081731099931484, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.412721384778816, 0.583979290630169, 0.834215515009214 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.912721384778816, 0.583979290630169, 0.834215515009214 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.342474644316004, 0.413804746604521, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.842474644316004, 0.413804746604521, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.412721384778816, 0.583979290630169, 0.165784484990786 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.912721384778816, 0.583979290630169, 0.165784484990786 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.259451373817386, 0.254025527657397, 0.157628176504338 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.759451373817386, 0.254025527657397, 0.157628176504338 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.490548626182614, 0.754025527657397, 0.342371823495662 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.990548626182614, 0.754025527657397, 0.342371823495662 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.003850861574132, 0.252212648334739, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.503850861574133, 0.252212648334739, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.325476566916870, 0.423594107707116, 0.349482183654314 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.825476566916870, 0.423594107707116, 0.349482183654314 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.240548626182614, 0.745974472342603, 0.157628176504338 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.740548626182614, 0.745974472342603, 0.157628176504338 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.162721384778817, 0.916020709369831, 0.665784484990786 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.662721384778816, 0.916020709369831, 0.665784484990786 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.337278615221184, 0.083979290630169, 0.665784484990786 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.837278615221184, 0.083979290630169, 0.665784484990786 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.075476566916871, 0.076405892292884, 0.150517816345686 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.575476566916871, 0.076405892292884, 0.150517816345686 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.157525355683996, 0.586195253395479, 0.000000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.657525355683996, 0.586195253395479, 0.000000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.162721384778817, 0.916020709369831, 0.334215515009214 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.662721384778816, 0.916020709369831, 0.334215515009214 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.240548626182614, 0.745974472342603, 0.842371823495662 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.740548626182614, 0.745974472342603, 0.842371823495662 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.009451373817386, 0.245974472342603, 0.657628176504338 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.509451373817386, 0.245974472342603, 0.657628176504338 ] mass: 15.999400 reduced_to: 99 - symbol: O # 101 coordinates: [ 0.158684110858743, 0.918268900068515, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.658684110858743, 0.918268900068515, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.325476566916870, 0.423594107707116, 0.650517816345686 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.825476566916870, 0.423594107707116, 0.650517816345686 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.174523433083130, 0.576405892292884, 0.650517816345686 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.674523433083130, 0.576405892292884, 0.650517816345686 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.496149138425867, 0.747787351665261, 0.000000000000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.996149138425867, 0.747787351665261, 0.000000000000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 109 coordinates: [ 0.246149138425867, 0.752212648334739, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.746149138425867, 0.752212648334739, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.092474644316004, 0.086195253395479, 0.500000000000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.592474644316004, 0.086195253395479, 0.500000000000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 113 coordinates: [ 0.424523433083130, 0.923594107707116, 0.849482183654314 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.924523433083130, 0.923594107707116, 0.849482183654314 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.408684110858743, 0.581731099931485, 0.500000000000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.908684110858743, 0.581731099931485, 0.500000000000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 117 coordinates: [ 0.407525355683996, 0.913804746604521, 0.500000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.907525355683996, 0.913804746604521, 0.500000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.174523433083130, 0.576405892292884, 0.349482183654314 ] mass: 15.999400 reduced_to: 119 - symbol: O # 120 coordinates: [ 0.674523433083130, 0.576405892292884, 0.349482183654314 ] mass: 15.999400 reduced_to: 119 - symbol: O # 121 coordinates: [ 0.087278615221184, 0.416020709369831, 0.165784484990786 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.587278615221184, 0.416020709369831, 0.165784484990786 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.091315889141257, 0.418268900068516, 0.500000000000000 ] mass: 15.999400 reduced_to: 123 - symbol: O # 124 coordinates: [ 0.591315889141257, 0.418268900068516, 0.500000000000000 ] mass: 15.999400 reduced_to: 123 - symbol: O # 125 coordinates: [ 0.009451373817386, 0.245974472342603, 0.342371823495662 ] mass: 15.999400 reduced_to: 125 - symbol: O # 126 coordinates: [ 0.509451373817386, 0.245974472342603, 0.342371823495662 ] mass: 15.999400 reduced_to: 125 - symbol: O # 127 coordinates: [ 0.075476566916871, 0.076405892292884, 0.849482183654314 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.575476566916871, 0.076405892292884, 0.849482183654314 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.087278615221184, 0.416020709369831, 0.834215515009214 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.587278615221184, 0.416020709369831, 0.834215515009214 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.424523433083130, 0.923594107707116, 0.150517816345686 ] mass: 15.999400 reduced_to: 131 - symbol: O # 132 coordinates: [ 0.924523433083130, 0.923594107707116, 0.150517816345686 ] mass: 15.999400 reduced_to: 131 - symbol: O # 133 coordinates: [ 0.490548626182614, 0.754025527657397, 0.657628176504338 ] mass: 15.999400 reduced_to: 133 - symbol: O # 134 coordinates: [ 0.990548626182614, 0.754025527657397, 0.657628176504338 ] mass: 15.999400 reduced_to: 133 - symbol: O # 135 coordinates: [ 0.259451373817386, 0.254025527657397, 0.842371823495662 ] mass: 15.999400 reduced_to: 135 - symbol: O # 136 coordinates: [ 0.759451373817386, 0.254025527657397, 0.842371823495662 ] mass: 15.999400 reduced_to: 135 - symbol: O # 137 coordinates: [ 0.253850861574133, 0.247787351665261, 0.500000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.753850861574133, 0.247787351665261, 0.500000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.337278615221184, 0.083979290630169, 0.334215515009214 ] mass: 15.999400 reduced_to: 139 - symbol: O # 140 coordinates: [ 0.837278615221184, 0.083979290630169, 0.334215515009214 ] mass: 15.999400 reduced_to: 139nac: born_effective_charge: - # 1 (Mg) - [ 2.154190440285714, 0.013801530000000, 0.000000000000000 ] - [ 0.134985790000000, 1.748374270285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.192997409714286 ] - # 2 (Mg) - [ 2.212063600285714, 0.071345130000000, 0.000000000000000 ] - [ -0.062675720000000, 2.302285460285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.729803809714286 ] - # 3 (Mg) - [ 2.212063600285714, -0.071345130000000, 0.000000000000000 ] - [ 0.062675720000000, 2.302285460285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.729803809714286 ] - # 4 (Mg) - [ 1.879559970285714, -0.064815010000000, -0.078050520000000 ] - [ 0.021684670000000, 2.135670170285715, 0.084542100000000 ] - [ -0.088006410000000, 0.044635970000000, 2.140434939714286 ] - # 5 (Mg) - [ 2.154190440285714, -0.013801530000000, 0.000000000000000 ] - [ -0.134985790000000, 1.748374270285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.192997409714286 ] - # 6 (Mg) - [ 2.212063600285714, -0.071345130000000, 0.000000000000000 ] - [ 0.062675720000000, 2.302285460285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.729803809714286 ] - # 7 (Mg) - [ 2.147593120285714, 0.055802070000000, 0.000000000000000 ] - [ -0.036130870000000, 1.965255990285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.161081259714286 ] - # 8 (Mg) - [ 1.879559970285714, -0.064815010000000, -0.078050520000000 ] - [ 0.021684670000000, 2.135670170285715, 0.084542100000000 ] - [ -0.088006410000000, 0.044635970000000, 2.140434939714286 ] - # 9 (Mg) - [ 1.879559970285714, 0.064815010000000, 0.078050520000000 ] - [ -0.021684670000000, 2.135670170285715, 0.084542100000000 ] - [ 0.088006410000000, 0.044635970000000, 2.140434939714286 ] - # 10 (Mg) - [ 2.154190440285714, 0.013801530000000, 0.000000000000000 ] - [ 0.134985790000000, 1.748374270285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.192997409714286 ] - # 11 (Mg) - [ 2.147593120285714, 0.055802070000000, 0.000000000000000 ] - [ -0.036130870000000, 1.965255990285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.161081259714286 ] - # 12 (Mg) - [ 1.879559970285714, 0.064815010000000, -0.078050520000000 ] - [ -0.021684670000000, 2.135670170285715, -0.084542100000000 ] - [ -0.088006410000000, -0.044635970000000, 2.140434939714286 ] - # 13 (Mg) - [ 2.154190440285714, -0.013801530000000, 0.000000000000000 ] - [ -0.134985790000000, 1.748374270285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.192997409714286 ] - # 14 (Mg) - [ 1.879559970285714, 0.064815010000000, 0.078050520000000 ] - [ -0.021684670000000, 2.135670170285715, 0.084542100000000 ] - [ 0.088006410000000, 0.044635970000000, 2.140434939714286 ] - # 15 (Mg) - [ 2.212063600285714, 0.071345130000000, 0.000000000000000 ] - [ -0.062675720000000, 2.302285460285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.729803809714286 ] - # 16 (Mg) - [ 2.147593120285714, -0.055802070000000, 0.000000000000000 ] - [ 0.036130870000000, 1.965255990285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.161081259714286 ] - # 17 (Mg) - [ 1.879559970285714, -0.064815010000000, 0.078050520000000 ] - [ 0.021684670000000, 2.135670170285715, -0.084542100000000 ] - [ 0.088006410000000, -0.044635970000000, 2.140434939714286 ] - # 18 (Mg) - [ 2.147593120285714, -0.055802070000000, 0.000000000000000 ] - [ 0.036130870000000, 1.965255990285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.161081259714286 ] - # 19 (Mg) - [ 1.879559970285714, 0.064815010000000, -0.078050520000000 ] - [ -0.021684670000000, 2.135670170285715, -0.084542100000000 ] - [ -0.088006410000000, -0.044635970000000, 2.140434939714286 ] - # 20 (Mg) - [ 1.879559970285714, -0.064815010000000, 0.078050520000000 ] - [ 0.021684670000000, 2.135670170285715, -0.084542100000000 ] - [ 0.088006410000000, -0.044635970000000, 2.140434939714286 ] - # 21 (Ge) - [ 3.759947950285714, 0.168146620000000, 0.000000000000000 ] - [ 0.216020400000000, 3.436885430285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.475002069714285 ] - # 22 (Ge) - [ 3.256653730285714, 0.015813800000000, 0.000000000000000 ] - [ -0.127674190000000, 3.164445030285715, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.070632039714286 ] - # 23 (Ge) - [ 3.759947950285714, -0.168146620000000, 0.000000000000000 ] - [ -0.216020400000000, 3.436885430285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.475002069714285 ] - # 24 (Ge) - [ 3.256653730285714, -0.015813800000000, 0.000000000000000 ] - [ 0.127674190000000, 3.164445030285715, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.070632039714286 ] - # 25 (Ge) - [ 3.256653730285714, -0.015813800000000, 0.000000000000000 ] - [ 0.127674190000000, 3.164445030285715, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.070632039714286 ] - # 26 (Ge) - [ 3.256653730285714, 0.015813800000000, 0.000000000000000 ] - [ -0.127674190000000, 3.164445030285715, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.070632039714286 ] - # 27 (H) - [ 0.449852980285714, 0.224820640000000, 0.187611860000000 ] - [ 0.161648360000000, 0.753016370285715, 0.238255480000000 ] - [ 0.122831040000000, 0.245706090000000, 0.522923619714286 ] - # 28 (H) - [ 0.449852980285714, -0.224820640000000, -0.187611860000000 ] - [ -0.161648360000000, 0.753016370285715, 0.238255480000000 ] - [ -0.122831040000000, 0.245706090000000, 0.522923619714286 ] - # 29 (H) - [ 0.449852980285714, -0.224820640000000, 0.187611860000000 ] - [ -0.161648360000000, 0.753016370285715, -0.238255480000000 ] - [ 0.122831040000000, -0.245706090000000, 0.522923619714286 ] - # 30 (H) - [ 0.449852980285714, -0.224820640000000, -0.187611860000000 ] - [ -0.161648360000000, 0.753016370285715, 0.238255480000000 ] - [ -0.122831040000000, 0.245706090000000, 0.522923619714286 ] - # 31 (H) - [ 0.449852980285714, 0.224820640000000, 0.187611860000000 ] - [ 0.161648360000000, 0.753016370285715, 0.238255480000000 ] - [ 0.122831040000000, 0.245706090000000, 0.522923619714286 ] - # 32 (H) - [ 0.449852980285714, -0.224820640000000, 0.187611860000000 ] - [ -0.161648360000000, 0.753016370285715, -0.238255480000000 ] - [ 0.122831040000000, -0.245706090000000, 0.522923619714286 ] - # 33 (H) - [ 0.449852980285714, 0.224820640000000, -0.187611860000000 ] - [ 0.161648360000000, 0.753016370285715, -0.238255480000000 ] - [ -0.122831040000000, -0.245706090000000, 0.522923619714286 ] - # 34 (H) - [ 0.449852980285714, 0.224820640000000, -0.187611860000000 ] - [ 0.161648360000000, 0.753016370285715, -0.238255480000000 ] - [ -0.122831040000000, -0.245706090000000, 0.522923619714286 ] - # 35 (O) - [ -2.329845869714286, 0.278338000000000, 0.000000000000000 ] - [ 0.284591710000000, -1.994457349714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.819088550285714 ] - # 36 (O) - [ -1.759411669714286, -0.069948920000000, -0.374224660000000 ] - [ -0.129137260000000, -1.621428609714286, -0.261348720000000 ] - [ -0.361590990000000, -0.222070330000000, -2.178742060285714 ] - # 37 (O) - [ -2.200328449714286, 0.167506990000000, 0.000000000000000 ] - [ 0.146634970000000, -1.972610759714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.579902070285714 ] - # 38 (O) - [ -1.759411669714286, -0.069948920000000, 0.374224660000000 ] - [ -0.129137260000000, -1.621428609714286, 0.261348720000000 ] - [ 0.361590990000000, 0.222070330000000, -2.178742060285714 ] - # 39 (O) - [ -1.448145399714286, -0.024569390000000, 0.127756920000000 ] - [ -0.000185340000000, -1.661321479714285, 0.054823080000000 ] - [ 0.037660760000000, 0.036220320000000, -1.511823020285714 ] - # 40 (O) - [ -1.448145399714286, 0.024569390000000, 0.127756920000000 ] - [ 0.000185340000000, -1.661321479714285, -0.054823080000000 ] - [ 0.037660760000000, -0.036220320000000, -1.511823020285714 ] - # 41 (O) - [ -1.550797429714286, -0.008117150000000, 0.000000000000000 ] - [ 0.006325190000000, -2.405816939714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.439410570285714 ] - # 42 (O) - [ -1.906607439714286, 0.060120600000000, 0.078506240000000 ] - [ 0.010382520000000, -1.868895659714285, -0.105704550000000 ] - [ 0.069894300000000, -0.094410960000000, -1.999600660285715 ] - # 43 (O) - [ -1.448145399714286, -0.024569390000000, -0.127756920000000 ] - [ -0.000185340000000, -1.661321479714285, -0.054823080000000 ] - [ -0.037660760000000, -0.036220320000000, -1.511823020285714 ] - # 44 (O) - [ -1.759411669714286, 0.069948920000000, 0.374224660000000 ] - [ 0.129137260000000, -1.621428609714286, -0.261348720000000 ] - [ 0.361590990000000, -0.222070330000000, -2.178742060285714 ] - # 45 (O) - [ -1.759411669714286, 0.069948920000000, -0.374224660000000 ] - [ 0.129137260000000, -1.621428609714286, 0.261348720000000 ] - [ -0.361590990000000, 0.222070330000000, -2.178742060285714 ] - # 46 (O) - [ -1.906607439714286, -0.060120600000000, -0.078506240000000 ] - [ -0.010382520000000, -1.868895659714285, -0.105704550000000 ] - [ -0.069894300000000, -0.094410960000000, -1.999600660285715 ] - # 47 (O) - [ -2.200328449714286, 0.167506990000000, 0.000000000000000 ] - [ 0.146634970000000, -1.972610759714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.579902070285714 ] - # 48 (O) - [ -1.759411669714286, 0.069948920000000, -0.374224660000000 ] - [ 0.129137260000000, -1.621428609714286, 0.261348720000000 ] - [ -0.361590990000000, 0.222070330000000, -2.178742060285714 ] - # 49 (O) - [ -1.448145399714286, -0.024569390000000, 0.127756920000000 ] - [ -0.000185340000000, -1.661321479714285, 0.054823080000000 ] - [ 0.037660760000000, 0.036220320000000, -1.511823020285714 ] - # 50 (O) - [ -1.448145399714286, 0.024569390000000, 0.127756920000000 ] - [ 0.000185340000000, -1.661321479714285, -0.054823080000000 ] - [ 0.037660760000000, -0.036220320000000, -1.511823020285714 ] - # 51 (O) - [ -2.329845869714286, 0.278338000000000, 0.000000000000000 ] - [ 0.284591710000000, -1.994457349714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.819088550285714 ] - # 52 (O) - [ -1.906607439714286, 0.060120600000000, -0.078506240000000 ] - [ 0.010382520000000, -1.868895659714285, 0.105704550000000 ] - [ -0.069894300000000, 0.094410960000000, -1.999600660285715 ] - # 53 (O) - [ -1.906607439714286, 0.060120600000000, 0.078506240000000 ] - [ 0.010382520000000, -1.868895659714285, -0.105704550000000 ] - [ 0.069894300000000, -0.094410960000000, -1.999600660285715 ] - # 54 (O) - [ -1.550797429714286, -0.008117150000000, 0.000000000000000 ] - [ 0.006325190000000, -2.405816939714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.439410570285714 ] - # 55 (O) - [ -1.550797429714286, 0.008117150000000, 0.000000000000000 ] - [ -0.006325190000000, -2.405816939714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.439410570285714 ] - # 56 (O) - [ -2.200328449714286, -0.167506990000000, 0.000000000000000 ] - [ -0.146634970000000, -1.972610759714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.579902070285714 ] - # 57 (O) - [ -1.906607439714286, -0.060120600000000, -0.078506240000000 ] - [ -0.010382520000000, -1.868895659714285, -0.105704550000000 ] - [ -0.069894300000000, -0.094410960000000, -1.999600660285715 ] - # 58 (O) - [ -2.329845869714286, -0.278338000000000, 0.000000000000000 ] - [ -0.284591710000000, -1.994457349714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.819088550285714 ] - # 59 (O) - [ -2.200328449714286, -0.167506990000000, 0.000000000000000 ] - [ -0.146634970000000, -1.972610759714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.579902070285714 ] - # 60 (O) - [ -1.906607439714286, 0.060120600000000, -0.078506240000000 ] - [ 0.010382520000000, -1.868895659714285, 0.105704550000000 ] - [ -0.069894300000000, 0.094410960000000, -1.999600660285715 ] - # 61 (O) - [ -1.759411669714286, -0.069948920000000, -0.374224660000000 ] - [ -0.129137260000000, -1.621428609714286, -0.261348720000000 ] - [ -0.361590990000000, -0.222070330000000, -2.178742060285714 ] - # 62 (O) - [ -2.329845869714286, -0.278338000000000, 0.000000000000000 ] - [ -0.284591710000000, -1.994457349714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.819088550285714 ] - # 63 (O) - [ -1.448145399714286, 0.024569390000000, -0.127756920000000 ] - [ 0.000185340000000, -1.661321479714285, 0.054823080000000 ] - [ -0.037660760000000, 0.036220320000000, -1.511823020285714 ] - # 64 (O) - [ -1.906607439714286, -0.060120600000000, 0.078506240000000 ] - [ -0.010382520000000, -1.868895659714285, 0.105704550000000 ] - [ 0.069894300000000, 0.094410960000000, -1.999600660285715 ] - # 65 (O) - [ -1.759411669714286, -0.069948920000000, 0.374224660000000 ] - [ -0.129137260000000, -1.621428609714286, 0.261348720000000 ] - [ 0.361590990000000, 0.222070330000000, -2.178742060285714 ] - # 66 (O) - [ -1.906607439714286, -0.060120600000000, 0.078506240000000 ] - [ -0.010382520000000, -1.868895659714285, 0.105704550000000 ] - [ 0.069894300000000, 0.094410960000000, -1.999600660285715 ] - # 67 (O) - [ -1.448145399714286, 0.024569390000000, -0.127756920000000 ] - [ 0.000185340000000, -1.661321479714285, 0.054823080000000 ] - [ -0.037660760000000, 0.036220320000000, -1.511823020285714 ] - # 68 (O) - [ -1.448145399714286, -0.024569390000000, -0.127756920000000 ] - [ -0.000185340000000, -1.661321479714285, -0.054823080000000 ] - [ -0.037660760000000, -0.036220320000000, -1.511823020285714 ] - # 69 (O) - [ -1.550797429714286, 0.008117150000000, 0.000000000000000 ] - [ -0.006325190000000, -2.405816939714285, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.439410570285714 ] - # 70 (O) - [ -1.759411669714286, 0.069948920000000, 0.374224660000000 ] - [ 0.129137260000000, -1.621428609714286, -0.261348720000000 ] - [ 0.361590990000000, -0.222070330000000, -2.178742060285714 ] dielectric_constant: - [ 3.248086970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.251796900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.248109589999999 ] 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: [ 79, 80, 81, 82, 83, 84 ] - atom: 2 pair_distance: 5.18045424 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: [ 85, 86, 87, 88, 89, 90 ] - atom: 3 pair_distance: 3.03789265 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 4 pair_distance: 5.22928922 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 5 pair_distance: 5.72586875 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: [ 103, 104, 105, 106, 107, 108 ] - atom: 6 pair_distance: 6.44251543 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 7 pair_distance: 6.42049131 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 8 pair_distance: 7.71732931 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 9 pair_distance: 7.66819426 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 10 pair_distance: 7.66819426 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 11 pair_distance: 5.72586875 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 12 pair_distance: 6.44251543 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 13 pair_distance: 5.03567093 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 14 pair_distance: 5.03567093 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 15 pair_distance: 4.82846566 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 16 pair_distance: 6.45356828 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 17 pair_distance: 3.08112159 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: [ 175, 176, 177, 178, 179, 180 ] - atom: 18 pair_distance: 4.24216377 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: [ 181, 182, 183, 184, 185, 186 ] - atom: 19 pair_distance: 3.11074108 displacements: - 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atom: 55 pair_distance: 5.96294528 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: [ 16383, 16384, 16385, 16386, 16387, 16388 ] - atom: 56 pair_distance: 3.57125875 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: [ 16389, 16390, 16391, 16392, 16393, 16394 ] - atom: 57 pair_distance: 5.51372746 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: [ 16395, 16396, 16397, 16398, 16399, 16400 ] - atom: 58 pair_distance: 2.75651286 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: [ 16401, 16402, 16403, 16404, 16405, 16406 ] - atom: 61 pair_distance: 5.73116321 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: [ 16407, 16408, 16409, 16410, 16411, 16412 ] - atom: 62 pair_distance: 5.36767668 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: [ 16413, 16414, 16415, 16416, 16417, 16418 ] - 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