# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/27b3a95f-4cf8-465f-b3ac-41d2ea53d550/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 Rb4Mg3H10 / Cmce (64) / materials id 24662](https://mdr.nims.go.jp/datasets/ec2c8046-1597-4313-80a9-04d7646e167c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmce" number: 64 Hall_symbol: "-C 2ac 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.985138230000000, -6.987855845000000, 0.000000000000000 ] # a - 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symbol: H # 58 coordinates: [ 0.875000000000000, 0.615550946115418, 0.250000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 59 coordinates: [ 0.125000000000000, 0.884449053884582, 0.750000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 60 coordinates: [ 0.625000000000000, 0.884449053884582, 0.750000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 61 coordinates: [ 0.375000000000000, 0.884449053884582, 0.750000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 62 coordinates: [ 0.875000000000000, 0.884449053884582, 0.750000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 63 coordinates: [ 0.125000000000000, 0.615550946115418, 0.250000000000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 64 coordinates: [ 0.625000000000000, 0.615550946115418, 0.250000000000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 65 coordinates: [ 0.141942475086721, 0.899961916224632, 0.962389452638244 ] mass: 1.007940 reduced_to: 25 - symbol: H # 66 coordinates: [ 0.641942475086721, 0.899961916224632, 0.962389452638244 ] mass: 1.007940 reduced_to: 25 - symbol: H # 67 coordinates: [ 0.391942475086720, 0.600038083775368, 0.037610547361756 ] mass: 1.007940 reduced_to: 27 - symbol: H # 68 coordinates: [ 0.891942475086720, 0.600038083775368, 0.037610547361756 ] mass: 1.007940 reduced_to: 27 - symbol: H # 69 coordinates: [ 0.141942475086721, 0.600038083775368, 0.462389452638244 ] mass: 1.007940 reduced_to: 29 - symbol: H # 70 coordinates: [ 0.641942475086721, 0.600038083775368, 0.462389452638244 ] mass: 1.007940 reduced_to: 29 - symbol: H # 71 coordinates: [ 0.391942475086720, 0.899961916224632, 0.537610547361756 ] mass: 1.007940 reduced_to: 31 - symbol: H # 72 coordinates: [ 0.891942475086720, 0.899961916224632, 0.537610547361756 ] mass: 1.007940 reduced_to: 31 - symbol: H # 73 coordinates: [ 0.358057524913280, 0.899961916224632, 0.962389452638244 ] mass: 1.007940 reduced_to: 33 - symbol: H # 74 coordinates: [ 0.858057524913280, 0.899961916224632, 0.962389452638244 ] mass: 1.007940 reduced_to: 33 - symbol: H # 75 coordinates: [ 0.108057524913279, 0.600038083775368, 0.037610547361756 ] mass: 1.007940 reduced_to: 35 - symbol: H # 76 coordinates: [ 0.608057524913279, 0.600038083775368, 0.037610547361756 ] mass: 1.007940 reduced_to: 35 - symbol: H # 77 coordinates: [ 0.108057524913279, 0.899961916224632, 0.537610547361756 ] mass: 1.007940 reduced_to: 37 - symbol: H # 78 coordinates: [ 0.608057524913279, 0.899961916224632, 0.537610547361756 ] mass: 1.007940 reduced_to: 37 - symbol: H # 79 coordinates: [ 0.358057524913280, 0.600038083775368, 0.462389452638244 ] mass: 1.007940 reduced_to: 39 - symbol: H # 80 coordinates: [ 0.858057524913280, 0.600038083775368, 0.462389452638244 ] mass: 1.007940 reduced_to: 39 - symbol: Mg # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 83 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 83 - symbol: Mg # 84 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 83 - symbol: Mg # 85 coordinates: [ 0.250000000000000, 0.125701148400818, 0.155458298225025 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 86 coordinates: [ 0.750000000000000, 0.125701148400818, 0.155458298225025 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 87 coordinates: [ 0.000000000000000, 0.374298851599182, 0.844541701774975 ] mass: 24.305000 reduced_to: 87 - symbol: Mg # 88 coordinates: [ 0.500000000000000, 0.374298851599182, 0.844541701774975 ] mass: 24.305000 reduced_to: 87 - symbol: Mg # 89 coordinates: [ 0.250000000000000, 0.374298851599182, 0.655458298225025 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 90 coordinates: [ 0.750000000000000, 0.374298851599182, 0.655458298225025 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 91 coordinates: [ 0.000000000000000, 0.125701148400818, 0.344541701774975 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 92 coordinates: [ 0.500000000000000, 0.125701148400818, 0.344541701774975 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 93 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 94 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 83 - symbol: Mg # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 83 - symbol: Mg # 97 coordinates: [ 0.000000000000000, 0.625701148400818, 0.155458298225025 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 98 coordinates: [ 0.500000000000000, 0.625701148400818, 0.155458298225025 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 99 coordinates: [ 0.250000000000000, 0.874298851599182, 0.844541701774975 ] mass: 24.305000 reduced_to: 87 - symbol: Mg # 100 coordinates: [ 0.750000000000000, 0.874298851599182, 0.844541701774975 ] mass: 24.305000 reduced_to: 87 - symbol: Mg # 101 coordinates: [ 0.000000000000000, 0.874298851599182, 0.655458298225025 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 102 coordinates: [ 0.500000000000000, 0.874298851599182, 0.655458298225025 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 103 coordinates: [ 0.250000000000000, 0.625701148400818, 0.344541701774975 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 104 coordinates: [ 0.750000000000000, 0.625701148400818, 0.344541701774975 ] mass: 24.305000 reduced_to: 91 - symbol: Rb # 105 coordinates: [ 0.250000000000000, 0.462042126690580, 0.139242636892883 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.750000000000000, 0.462042126690580, 0.139242636892883 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.000000000000000, 0.037957873309420, 0.860757363107117 ] mass: 85.467800 reduced_to: 107 - symbol: Rb # 108 coordinates: [ 0.500000000000000, 0.037957873309420, 0.860757363107117 ] mass: 85.467800 reduced_to: 107 - symbol: Rb # 109 coordinates: [ 0.250000000000000, 0.037957873309420, 0.639242636892883 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.750000000000000, 0.037957873309420, 0.639242636892883 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.000000000000000, 0.462042126690580, 0.360757363107117 ] mass: 85.467800 reduced_to: 111 - symbol: Rb # 112 coordinates: [ 0.500000000000000, 0.462042126690580, 0.360757363107117 ] mass: 85.467800 reduced_to: 111 - symbol: Rb # 113 coordinates: [ 0.250000000000000, 0.257805325450924, 0.395910542800978 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 114 coordinates: [ 0.750000000000000, 0.257805325450924, 0.395910542800978 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 115 coordinates: [ 0.000000000000000, 0.242194674549076, 0.604089457199022 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 116 coordinates: [ 0.500000000000000, 0.242194674549076, 0.604089457199022 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 117 coordinates: [ 0.250000000000000, 0.242194674549076, 0.895910542800978 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 118 coordinates: [ 0.750000000000000, 0.242194674549076, 0.895910542800978 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 119 coordinates: [ 0.000000000000000, 0.257805325450924, 0.104089457199022 ] mass: 85.467800 reduced_to: 119 - symbol: Rb # 120 coordinates: [ 0.500000000000000, 0.257805325450924, 0.104089457199022 ] mass: 85.467800 reduced_to: 119 - symbol: Rb # 121 coordinates: [ 0.000000000000000, 0.962042126690580, 0.139242636892883 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 122 coordinates: [ 0.500000000000000, 0.962042126690580, 0.139242636892883 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 123 coordinates: [ 0.250000000000000, 0.537957873309420, 0.860757363107117 ] mass: 85.467800 reduced_to: 107 - symbol: Rb # 124 coordinates: [ 0.750000000000000, 0.537957873309420, 0.860757363107117 ] mass: 85.467800 reduced_to: 107 - symbol: Rb # 125 coordinates: [ 0.000000000000000, 0.537957873309420, 0.639242636892883 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 126 coordinates: [ 0.500000000000000, 0.537957873309420, 0.639242636892883 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 127 coordinates: [ 0.250000000000000, 0.962042126690580, 0.360757363107117 ] mass: 85.467800 reduced_to: 111 - symbol: Rb # 128 coordinates: [ 0.750000000000000, 0.962042126690580, 0.360757363107117 ] mass: 85.467800 reduced_to: 111 - symbol: Rb # 129 coordinates: [ 0.000000000000000, 0.757805325450924, 0.395910542800978 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 130 coordinates: [ 0.500000000000000, 0.757805325450924, 0.395910542800978 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 131 coordinates: [ 0.250000000000000, 0.742194674549076, 0.604089457199022 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 132 coordinates: [ 0.750000000000000, 0.742194674549076, 0.604089457199022 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 133 coordinates: [ 0.000000000000000, 0.742194674549076, 0.895910542800978 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 134 coordinates: [ 0.500000000000000, 0.742194674549076, 0.895910542800978 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 135 coordinates: [ 0.250000000000000, 0.757805325450924, 0.104089457199022 ] mass: 85.467800 reduced_to: 119 - symbol: Rb # 136 coordinates: [ 0.750000000000000, 0.757805325450924, 0.104089457199022 ] mass: 85.467800 reduced_to: 119nac: born_effective_charge: - # 1 (H) - [ -0.867440148823529, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.054477970000000, 0.016788910000000 ] - [ 0.000000000000000, 0.043563080000000, -0.878282240588235 ] - # 2 (H) - [ -0.867440148823529, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.054477970000000, 0.016788910000000 ] - [ 0.000000000000000, 0.043563080000000, -0.878282240588235 ] - # 3 (H) - [ -0.867440148823529, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.054477970000000, -0.016788910000000 ] - [ 0.000000000000000, -0.043563080000000, -0.878282240588235 ] - # 4 (H) - [ -0.867440148823529, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.054477970000000, -0.016788910000000 ] - [ 0.000000000000000, -0.043563080000000, -0.878282240588235 ] - # 5 (H) - [ -0.761331718823529, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.937262860000000, -0.009008920000000 ] - [ 0.000000000000000, 0.072151780000000, -0.979092720588235 ] - # 6 (H) - [ -0.761331718823529, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.937262860000000, -0.009008920000000 ] - [ 0.000000000000000, 0.072151780000000, -0.979092720588235 ] - # 7 (H) - [ -0.761331718823529, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.937262860000000, 0.009008920000000 ] - [ 0.000000000000000, -0.072151780000000, -0.979092720588235 ] - # 8 (H) - [ -0.761331718823529, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.937262860000000, 0.009008920000000 ] - [ 0.000000000000000, -0.072151780000000, -0.979092720588235 ] - # 9 (H) - [ -1.083774748823529, 0.000000000000000, 0.251591040000000 ] - [ 0.000000000000000, -0.700048190000000, 0.000000000000000 ] - [ 0.252749860000000, 0.000000000000000, -1.006873880588235 ] - # 10 (H) - [ -1.083774748823529, 0.000000000000000, -0.251591040000000 ] - [ 0.000000000000000, -0.700048190000000, 0.000000000000000 ] - [ -0.252749860000000, 0.000000000000000, -1.006873880588235 ] - # 11 (H) - [ -1.083774748823529, 0.000000000000000, 0.251591040000000 ] - [ 0.000000000000000, -0.700048190000000, 0.000000000000000 ] - [ 0.252749860000000, 0.000000000000000, -1.006873880588235 ] - # 12 (H) - [ -1.083774748823529, 0.000000000000000, -0.251591040000000 ] - [ 0.000000000000000, -0.700048190000000, 0.000000000000000 ] - [ -0.252749860000000, 0.000000000000000, -1.006873880588235 ] - # 13 (H) - [ -0.896462578823529, -0.062736670000000, 0.041346820000000 ] - [ -0.055799160000000, -0.852117549999999, -0.080895630000000 ] - [ 0.066017420000000, -0.116908670000000, -0.912346710588234 ] - # 14 (H) - [ -0.896462578823529, 0.062736670000000, -0.041346820000000 ] - [ 0.055799160000000, -0.852117549999999, -0.080895630000000 ] - [ -0.066017420000000, -0.116908670000000, -0.912346710588234 ] - # 15 (H) - [ -0.896462578823529, 0.062736670000000, 0.041346820000000 ] - [ 0.055799160000000, -0.852117549999999, 0.080895630000000 ] - [ 0.066017420000000, 0.116908670000000, -0.912346710588234 ] - # 16 (H) - [ -0.896462578823529, -0.062736670000000, -0.041346820000000 ] - [ -0.055799160000000, -0.852117549999999, 0.080895630000000 ] - [ -0.066017420000000, 0.116908670000000, -0.912346710588234 ] - # 17 (H) - [ -0.896462578823529, 0.062736670000000, -0.041346820000000 ] - [ 0.055799160000000, -0.852117549999999, -0.080895630000000 ] - [ -0.066017420000000, -0.116908670000000, -0.912346710588234 ] - # 18 (H) - [ -0.896462578823529, -0.062736670000000, 0.041346820000000 ] - [ -0.055799160000000, -0.852117549999999, -0.080895630000000 ] - [ 0.066017420000000, -0.116908670000000, -0.912346710588234 ] - # 19 (H) - [ -0.896462578823529, 0.062736670000000, 0.041346820000000 ] - [ 0.055799160000000, -0.852117549999999, 0.080895630000000 ] - [ 0.066017420000000, 0.116908670000000, -0.912346710588234 ] - # 20 (H) - [ -0.896462578823529, -0.062736670000000, -0.041346820000000 ] - [ -0.055799160000000, -0.852117549999999, 0.080895630000000 ] - [ -0.066017420000000, 0.116908670000000, -0.912346710588234 ] - # 21 (Mg) - [ 1.302245561176471, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.419096640000000, 0.245989010000000 ] - [ 0.000000000000000, 0.278379600000000, 1.601445849411765 ] - # 22 (Mg) - [ 1.302245561176471, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.419096640000000, -0.245989010000000 ] - [ 0.000000000000000, -0.278379600000000, 1.601445849411765 ] - # 23 (Mg) - [ 1.652966551176470, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.524159970000000, 0.122184200000000 ] - [ 0.000000000000000, 0.145178670000000, 1.758630929411765 ] - # 24 (Mg) - [ 1.652966551176470, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.524159970000000, 0.122184200000000 ] - [ 0.000000000000000, 0.145178670000000, 1.758630929411765 ] - # 25 (Mg) - [ 1.652966551176470, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.524159970000000, -0.122184200000000 ] - [ 0.000000000000000, -0.145178670000000, 1.758630929411765 ] - # 26 (Mg) - [ 1.652966551176470, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.524159970000000, -0.122184200000000 ] - [ 0.000000000000000, -0.145178670000000, 1.758630929411765 ] - # 27 (Rb) - [ 1.128397821176471, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.986025920000000, 0.063165930000000 ] - [ 0.000000000000000, 0.075326830000000, 1.029461179411765 ] - # 28 (Rb) - [ 1.128397821176471, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.986025920000000, 0.063165930000000 ] - [ 0.000000000000000, 0.075326830000000, 1.029461179411765 ] - # 29 (Rb) - [ 1.128397821176471, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.986025920000000, -0.063165930000000 ] - [ 0.000000000000000, -0.075326830000000, 1.029461179411765 ] - # 30 (Rb) - [ 1.128397821176471, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.986025920000000, -0.063165930000000 ] - [ 0.000000000000000, -0.075326830000000, 1.029461179411765 ] - # 31 (Rb) - [ 1.072984621176471, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.176289910000000, 0.177622380000000 ] - [ 0.000000000000000, 0.154485640000000, 1.100127229411765 ] - # 32 (Rb) - [ 1.072984621176471, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.176289910000000, 0.177622380000000 ] - [ 0.000000000000000, 0.154485640000000, 1.100127229411765 ] - # 33 (Rb) - [ 1.072984621176471, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.176289910000000, -0.177622380000000 ] - [ 0.000000000000000, -0.154485640000000, 1.100127229411765 ] - # 34 (Rb) - [ 1.072984621176471, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.176289910000000, -0.177622380000000 ] - [ 0.000000000000000, -0.154485640000000, 1.100127229411765 ] dielectric_constant: - [ 3.326136259999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.292221080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.406846890000000 ] 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 2 pair_distance: 5.97027646 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 3 pair_distance: 4.85305809 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 89 pair_distance: 6.96500366 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: [ 16181, 16182, 16183, 16184, 16185, 16186 ] - atom: 90 pair_distance: 9.17362943 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: [ 16187, 16188, 16189, 16190, 16191, 16192 ] - atom: 91 pair_distance: 5.75710085 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: [ 16193, 16194, 16195, 16196, 16197, 16198 ] - atom: 92 pair_distance: 5.75710085 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: [ 16199, 16200, 16201, 16202, 16203, 16204 ] - 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atom: 109 pair_distance: 4.84414506 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: [ 16241, 16242, 16243, 16244, 16245, 16246 ] - atom: 110 pair_distance: 7.68829905 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: [ 16247, 16248, 16249, 16250, 16251, 16252 ] - 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