# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f2a7c6ef-8a3d-4c4e-adf4-ffda2f80f7f3/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 SrLiGaN2 / C2/m (12) / materials id 568385](https://mdr.nims.go.jp/datasets/5181f405-5c76-4b3b-8792-c10e3511d4b8) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"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: - [ 3.023413385062338, -5.051271360000000, 0.000000000000000 ] # a - 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symbol: Ga # 51 coordinates: [ 0.325028232121612, 0.837423239368779, 0.687295591481738 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 52 coordinates: [ 0.825028232121612, 0.837423239368779, 0.687295591481738 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 53 coordinates: [ 0.174971767878388, 0.837423239368779, 0.312704408518262 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 54 coordinates: [ 0.674971767878388, 0.837423239368779, 0.312704408518262 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 55 coordinates: [ 0.195085454603740, 0.000000000000000, 0.088308137341736 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 56 coordinates: [ 0.695085454603740, 0.000000000000000, 0.088308137341736 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 57 coordinates: [ 0.304914545396260, 0.000000000000000, 0.911691862658265 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.804914545396260, 0.000000000000000, 0.911691862658265 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.174971767878388, 0.162576760631221, 0.312704408518262 ] mass: 69.723000 reduced_to: 59 - symbol: Ga # 60 coordinates: [ 0.674971767878388, 0.162576760631221, 0.312704408518262 ] mass: 69.723000 reduced_to: 59 - symbol: Ga # 61 coordinates: [ 0.075028232121612, 0.662576760631221, 0.687295591481738 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 62 coordinates: [ 0.575028232121612, 0.662576760631221, 0.687295591481738 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 63 coordinates: [ 0.075028232121612, 0.337423239368779, 0.687295591481738 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 64 coordinates: [ 0.575028232121612, 0.337423239368779, 0.687295591481738 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 65 coordinates: [ 0.424971767878388, 0.337423239368779, 0.312704408518262 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 66 coordinates: [ 0.924971767878388, 0.337423239368779, 0.312704408518262 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 67 coordinates: [ 0.445085454603740, 0.500000000000000, 0.088308137341736 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 68 coordinates: [ 0.945085454603740, 0.500000000000000, 0.088308137341736 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 69 coordinates: [ 0.054914545396260, 0.500000000000000, 0.911691862658265 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 70 coordinates: [ 0.554914545396260, 0.500000000000000, 0.911691862658265 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 71 coordinates: [ 0.424971767878388, 0.662576760631221, 0.312704408518262 ] mass: 69.723000 reduced_to: 59 - symbol: Ga # 72 coordinates: [ 0.924971767878388, 0.662576760631221, 0.312704408518262 ] mass: 69.723000 reduced_to: 59 - symbol: N # 73 coordinates: [ 0.147958728000862, 0.840505481578219, 0.156960723551706 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.647958728000862, 0.840505481578219, 0.156960723551706 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.373987099823257, 0.000000000000000, 0.607685990144810 ] mass: 14.006700 reduced_to: 75 - symbol: N # 76 coordinates: [ 0.873987099823257, 0.000000000000000, 0.607685990144810 ] mass: 14.006700 reduced_to: 75 - symbol: N # 77 coordinates: [ 0.162117437255602, 0.822800159036348, 0.649189090295341 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.662117437255602, 0.822800159036348, 0.649189090295341 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.126012900176743, 0.000000000000000, 0.392314009855190 ] mass: 14.006700 reduced_to: 79 - symbol: N # 80 coordinates: [ 0.626012900176743, 0.000000000000000, 0.392314009855190 ] mass: 14.006700 reduced_to: 79 - symbol: N # 81 coordinates: [ 0.147958728000862, 0.159494518421781, 0.156960723551706 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.647958728000862, 0.159494518421781, 0.156960723551706 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.352041271999138, 0.159494518421781, 0.843039276448294 ] mass: 14.006700 reduced_to: 83 - symbol: N # 84 coordinates: [ 0.852041271999138, 0.159494518421781, 0.843039276448294 ] mass: 14.006700 reduced_to: 83 - symbol: N # 85 coordinates: [ 0.337882562744398, 0.822800159036348, 0.350810909704659 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.837882562744398, 0.822800159036348, 0.350810909704659 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.162117437255602, 0.177199840963652, 0.649189090295341 ] mass: 14.006700 reduced_to: 87 - symbol: N # 88 coordinates: [ 0.662117437255602, 0.177199840963652, 0.649189090295341 ] mass: 14.006700 reduced_to: 87 - symbol: N # 89 coordinates: [ 0.359801273706277, 0.000000000000000, 0.067249171211663 ] mass: 14.006700 reduced_to: 89 - symbol: N # 90 coordinates: [ 0.859801273706277, 0.000000000000000, 0.067249171211663 ] mass: 14.006700 reduced_to: 89 - symbol: N # 91 coordinates: [ 0.140198726293724, 0.000000000000000, 0.932750828788337 ] mass: 14.006700 reduced_to: 91 - symbol: N # 92 coordinates: [ 0.640198726293724, 0.000000000000000, 0.932750828788337 ] mass: 14.006700 reduced_to: 91 - symbol: N # 93 coordinates: [ 0.337882562744398, 0.177199840963652, 0.350810909704659 ] mass: 14.006700 reduced_to: 93 - symbol: N # 94 coordinates: [ 0.837882562744398, 0.177199840963652, 0.350810909704659 ] mass: 14.006700 reduced_to: 93 - symbol: N # 95 coordinates: [ 0.352041271999138, 0.840505481578219, 0.843039276448294 ] mass: 14.006700 reduced_to: 95 - symbol: N # 96 coordinates: [ 0.852041271999138, 0.840505481578219, 0.843039276448294 ] mass: 14.006700 reduced_to: 95 - symbol: N # 97 coordinates: [ 0.397958728000862, 0.340505481578219, 0.156960723551706 ] mass: 14.006700 reduced_to: 73 - symbol: N # 98 coordinates: [ 0.897958728000862, 0.340505481578219, 0.156960723551706 ] mass: 14.006700 reduced_to: 73 - symbol: N # 99 coordinates: [ 0.123987099823257, 0.500000000000000, 0.607685990144810 ] mass: 14.006700 reduced_to: 75 - symbol: N # 100 coordinates: [ 0.623987099823257, 0.500000000000000, 0.607685990144810 ] mass: 14.006700 reduced_to: 75 - symbol: N # 101 coordinates: [ 0.412117437255602, 0.322800159036348, 0.649189090295341 ] mass: 14.006700 reduced_to: 77 - symbol: N # 102 coordinates: [ 0.912117437255602, 0.322800159036348, 0.649189090295341 ] mass: 14.006700 reduced_to: 77 - symbol: N # 103 coordinates: [ 0.376012900176743, 0.500000000000000, 0.392314009855190 ] mass: 14.006700 reduced_to: 79 - symbol: N # 104 coordinates: [ 0.876012900176743, 0.500000000000000, 0.392314009855190 ] mass: 14.006700 reduced_to: 79 - symbol: N # 105 coordinates: [ 0.397958728000862, 0.659494518421781, 0.156960723551706 ] mass: 14.006700 reduced_to: 81 - symbol: N # 106 coordinates: [ 0.897958728000862, 0.659494518421781, 0.156960723551706 ] mass: 14.006700 reduced_to: 81 - symbol: N # 107 coordinates: [ 0.102041271999138, 0.659494518421781, 0.843039276448294 ] mass: 14.006700 reduced_to: 83 - symbol: N # 108 coordinates: [ 0.602041271999138, 0.659494518421781, 0.843039276448294 ] mass: 14.006700 reduced_to: 83 - symbol: N # 109 coordinates: [ 0.087882562744398, 0.322800159036348, 0.350810909704659 ] mass: 14.006700 reduced_to: 85 - symbol: N # 110 coordinates: [ 0.587882562744398, 0.322800159036348, 0.350810909704659 ] mass: 14.006700 reduced_to: 85 - symbol: N # 111 coordinates: [ 0.412117437255602, 0.677199840963652, 0.649189090295341 ] mass: 14.006700 reduced_to: 87 - symbol: N # 112 coordinates: [ 0.912117437255602, 0.677199840963652, 0.649189090295341 ] mass: 14.006700 reduced_to: 87 - symbol: N # 113 coordinates: [ 0.109801273706277, 0.500000000000000, 0.067249171211663 ] mass: 14.006700 reduced_to: 89 - symbol: N # 114 coordinates: [ 0.609801273706276, 0.500000000000000, 0.067249171211663 ] mass: 14.006700 reduced_to: 89 - symbol: N # 115 coordinates: [ 0.390198726293723, 0.500000000000000, 0.932750828788337 ] mass: 14.006700 reduced_to: 91 - symbol: N # 116 coordinates: [ 0.890198726293723, 0.500000000000000, 0.932750828788337 ] mass: 14.006700 reduced_to: 91 - symbol: N # 117 coordinates: [ 0.087882562744398, 0.677199840963652, 0.350810909704659 ] mass: 14.006700 reduced_to: 93 - symbol: N # 118 coordinates: [ 0.587882562744398, 0.677199840963652, 0.350810909704659 ] mass: 14.006700 reduced_to: 93 - symbol: N # 119 coordinates: [ 0.102041271999138, 0.340505481578219, 0.843039276448294 ] mass: 14.006700 reduced_to: 95 - symbol: N # 120 coordinates: [ 0.602041271999138, 0.340505481578219, 0.843039276448294 ] mass: 14.006700 reduced_to: 95nac: born_effective_charge: - # 1 (Sr) - [ 2.942186900666667, 0.000000000000000, 0.099379558666667 ] - [ 0.000000000000000, 2.674638719333333, 0.000000000000000 ] - [ 0.166511769333333, 0.000000000000000, 2.484807678666665 ] - # 2 (Sr) - [ 2.677301700666668, 0.000000000000000, 0.036070368666667 ] - [ 0.000000000000000, 2.615819159333333, 0.000000000000000 ] - [ 0.213863159333333, 0.000000000000000, 2.379488288666665 ] - # 3 (Sr) - [ 2.677301700666668, 0.000000000000000, 0.036070368666667 ] - [ 0.000000000000000, 2.615819159333333, 0.000000000000000 ] - [ 0.213863159333333, 0.000000000000000, 2.379488288666665 ] - # 4 (Sr) - [ 2.613289490666667, 0.000000000000000, 0.066325698666667 ] - [ 0.000000000000000, 2.269481449333333, 0.000000000000000 ] - [ -0.287667790666667, 0.000000000000000, 3.254883748666666 ] - # 5 (Sr) - [ 2.613289490666667, 0.000000000000000, 0.066325698666667 ] - [ 0.000000000000000, 2.269481449333333, 0.000000000000000 ] - [ -0.287667790666667, 0.000000000000000, 3.254883748666666 ] - # 6 (Sr) - [ 2.942186900666667, 0.000000000000000, 0.099379558666667 ] - [ 0.000000000000000, 2.674638719333333, 0.000000000000000 ] - [ 0.166511769333333, 0.000000000000000, 2.484807678666665 ] - # 7 (Li) - [ 0.741689570666667, -0.099221790000000, 0.019335278666667 ] - [ -0.163982680000000, 0.830205899333333, -0.186836900000000 ] - [ -0.022596920666667, -0.177731380000000, 0.793963808666665 ] - # 8 (Li) - [ 0.741689570666667, -0.099221790000000, 0.019335278666667 ] - [ -0.163982680000000, 0.830205899333333, -0.186836900000000 ] - [ -0.022596920666667, -0.177731380000000, 0.793963808666665 ] - # 9 (Li) - [ 0.741689570666667, 0.099221790000000, 0.019335278666667 ] - [ 0.163982680000000, 0.830205899333333, 0.186836900000000 ] - [ -0.022596920666667, 0.177731380000000, 0.793963808666665 ] - # 10 (Li) - [ 0.715884630666667, 0.000000000000000, 0.077715148666667 ] - [ 0.000000000000000, 1.000684029333333, 0.000000000000000 ] - [ 0.153209689333333, 0.000000000000000, 0.982388458666665 ] - # 11 (Li) - [ 0.741689570666667, 0.099221790000000, 0.019335278666667 ] - [ 0.163982680000000, 0.830205899333333, 0.186836900000000 ] - [ -0.022596920666667, 0.177731380000000, 0.793963808666665 ] - # 12 (Li) - [ 0.715884630666667, 0.000000000000000, 0.077715148666667 ] - [ 0.000000000000000, 1.000684029333333, 0.000000000000000 ] - [ 0.153209689333333, 0.000000000000000, 0.982388458666665 ] - # 13 (Ga) - [ 2.529759080666667, 0.273325000000000, -0.015867761333333 ] - [ -0.351555030000000, 2.378688719333333, -0.026813290000000 ] - [ 0.158622009333333, 0.110183180000000, 2.246137568666665 ] - # 14 (Ga) - [ 2.529759080666667, -0.273325000000000, -0.015867761333333 ] - [ 0.351555030000000, 2.378688719333333, 0.026813290000000 ] - [ 0.158622009333333, -0.110183180000000, 2.246137568666665 ] - # 15 (Ga) - [ 2.529759080666667, 0.273325000000000, -0.015867761333333 ] - [ -0.351555030000000, 2.378688719333333, -0.026813290000000 ] - [ 0.158622009333333, 0.110183180000000, 2.246137568666665 ] - # 16 (Ga) - [ 2.222085900666667, 0.000000000000000, -0.241145291333333 ] - [ 0.000000000000000, 2.116603589333333, 0.000000000000000 ] - [ -0.543123640666667, 0.000000000000000, 2.295062738666665 ] - # 17 (Ga) - [ 2.222085900666667, 0.000000000000000, -0.241145291333333 ] - [ 0.000000000000000, 2.116603589333333, 0.000000000000000 ] - [ -0.543123640666667, 0.000000000000000, 2.295062738666665 ] - # 18 (Ga) - [ 2.529759080666667, -0.273325000000000, -0.015867761333333 ] - [ 0.351555030000000, 2.378688719333333, 0.026813290000000 ] - [ 0.158622009333333, -0.110183180000000, 2.246137568666665 ] - # 19 (N) - [ -2.438920719333333, -0.160955980000000, 0.023121988666667 ] - [ -0.106004830000000, -2.679228150666667, 0.320050050000000 ] - [ -0.009035140666667, 0.167916050000000, -3.189093411333335 ] - # 20 (N) - [ -2.663261319333333, 0.000000000000000, 0.246575968666667 ] - [ 0.000000000000000, -3.463753960666666, 0.000000000000000 ] - [ 0.260479969333333, 0.000000000000000, -2.881256931333334 ] - # 21 (N) - [ -3.417872689333333, -0.263099010000000, -0.071448251333333 ] - [ -0.437328620000000, -2.851896240666666, 0.042205230000000 ] - [ -0.143581920666667, 0.064381650000000, -2.582358841333335 ] - # 22 (N) - [ -2.663261319333333, 0.000000000000000, 0.246575968666667 ] - [ 0.000000000000000, -3.463753960666666, 0.000000000000000 ] - [ 0.260479969333333, 0.000000000000000, -2.881256931333334 ] - # 23 (N) - [ -2.438920719333333, 0.160955980000000, 0.023121988666667 ] - [ 0.106004830000000, -2.679228150666667, -0.320050050000000 ] - [ -0.009035140666667, -0.167916050000000, -3.189093411333335 ] - # 24 (N) - [ -2.438920719333333, -0.160955980000000, 0.023121988666667 ] - [ -0.106004830000000, -2.679228150666667, 0.320050050000000 ] - [ -0.009035140666667, 0.167916050000000, -3.189093411333335 ] - # 25 (N) - [ -3.417872689333333, 0.263099010000000, -0.071448251333333 ] - [ 0.437328620000000, -2.851896240666666, -0.042205230000000 ] - [ -0.143581920666667, -0.064381650000000, -2.582358841333335 ] - # 26 (N) - [ -3.417872689333333, 0.263099010000000, -0.071448251333333 ] - [ 0.437328620000000, -2.851896240666666, -0.042205230000000 ] - [ -0.143581920666667, -0.064381650000000, -2.582358841333335 ] - # 27 (N) - [ -3.336797789333332, 0.000000000000000, -0.195203961333333 ] - [ 0.000000000000000, -2.569013440666667, 0.000000000000000 ] - [ 0.069910789333333, 0.000000000000000, -3.052672231333335 ] - # 28 (N) - [ -3.336797789333332, 0.000000000000000, -0.195203961333333 ] - [ 0.000000000000000, -2.569013440666667, 0.000000000000000 ] - [ 0.069910789333333, 0.000000000000000, -3.052672231333335 ] - # 29 (N) - [ -3.417872689333333, -0.263099010000000, -0.071448251333333 ] - [ -0.437328620000000, -2.851896240666666, 0.042205230000000 ] - [ -0.143581920666667, 0.064381650000000, -2.582358841333335 ] - # 30 (N) - [ -2.438920719333333, 0.160955980000000, 0.023121988666667 ] - [ 0.106004830000000, -2.679228150666667, -0.320050050000000 ] - [ -0.009035140666667, -0.167916050000000, -3.189093411333335 ] dielectric_constant: - [ 6.242523820000000, 0.000000000000000, 0.033523210000000 ] - [ 0.000000000000000, 6.082907300000000, 0.000000000000000 ] - [ 0.033399500000000, 0.000000000000000, 6.127518810000000 ] 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: - [ 0.0076745615700400, 0.0064110143275198, 0.0000000000000000 ] - [ -0.0076745615700400, -0.0064110143275198, 0.0000000000000000 ] - [ -0.0002221527799900, 0.0000000000000000, 0.0099975321025913 ] - [ 0.0002221527799900, 0.0000000000000000, -0.0099975321025913 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 2 pair_distance: 6.04682677 displacements: - [ 0.0076745615700400, 0.0064110143275198, 0.0000000000000000 ] - [ -0.0076745615700400, -0.0064110143275198, 0.0000000000000000 ] - [ -0.0002221527799900, 0.0000000000000000, 0.0099975321025913 ] - [ 0.0002221527799900, 0.0000000000000000, -0.0099975321025913 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 3 pair_distance: 5.18288248 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 ] - [ -0.0002221527799900, 0.0000000000000000, 0.0099975321025913 ] - [ 0.0002221527799900, 0.0000000000000000, -0.0099975321025913 ] displacement_ids: [ 75, 76, 77, 78, 79, 80 ] - atom: 4 pair_distance: 5.60306211 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 ] - [ -0.0002221527799900, 0.0000000000000000, 0.0099975321025913 ] - [ 0.0002221527799900, 0.0000000000000000, -0.0099975321025913 ] displacement_ids: [ 81, 82, 83, 84, 85, 86 ] - atom: 7 pair_distance: 5.43093568 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 ] - [ -0.0002221527799900, 0.0000000000000000, 0.0099975321025913 ] - [ 0.0002221527799900, 0.0000000000000000, -0.0099975321025913 ] displacement_ids: [ 87, 88, 89, 90, 91, 92 ] - atom: 8 pair_distance: 5.68663085 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 ] - [ -0.0002221527799900, 0.0000000000000000, 0.0099975321025913 ] - [ 0.0002221527799900, 0.0000000000000000, -0.0099975321025913 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - atom: 11 pair_distance: 8.10358455 displacements: - [ 0.0076745615700400, 0.0064110143275198, 0.0000000000000000 ] - [ -0.0076745615700400, -0.0064110143275198, 0.0000000000000000 ] - [ -0.0002221527799900, 0.0000000000000000, 0.0099975321025913 ] - [ 0.0002221527799900, 0.0000000000000000, -0.0099975321025913 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 12 pair_distance: 6.17802856 displacements: - [ 0.0076745615700400, 0.0064110143275198, 0.0000000000000000 ] - [ -0.0076745615700400, -0.0064110143275198, 0.0000000000000000 ] - [ -0.0002221527799900, 0.0000000000000000, 0.0099975321025913 ] - [ 0.0002221527799900, 0.0000000000000000, -0.0099975321025913 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 13 pair_distance: 5.88696618 displacements: - [ 0.0076745615700400, 0.0064110143275198, 0.0000000000000000 ] - [ -0.0076745615700400, -0.0064110143275198, 0.0000000000000000 ] - [ -0.0002221527799900, 0.0000000000000000, 0.0099975321025913 ] - [ 0.0002221527799900, 0.0000000000000000, -0.0099975321025913 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 14 pair_distance: 5.88696618 displacements: - [ 0.0076745615700400, 0.0064110143275198, 0.0000000000000000 ] - [ -0.0076745615700400, -0.0064110143275198, 0.0000000000000000 ] - [ -0.0002221527799900, 0.0000000000000000, 0.0099975321025913 ] - [ 0.0002221527799900, 0.0000000000000000, -0.0099975321025913 ] displacement_ids: [ 111, 112, 113, 114 ] - 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[ 17680, 4115 ] - [ 18400, 4116 ] - [ 19120, 4117 ] - [ 19840, 4118 ] - [ 20560, 4119 ] - [ 21280, 4120 ] - [ 17681, 4691 ] - [ 18401, 4692 ] - [ 19121, 4693 ] - [ 19841, 4694 ] - [ 20561, 4695 ] - [ 21281, 4696 ] - [ 17682, 5051 ] - [ 18402, 5052 ] - [ 19122, 5053 ] - [ 19842, 5054 ] - [ 20562, 5055 ] - [ 21282, 5056 ] - [ 17683, 5555 ] - [ 18403, 5556 ] - [ 19123, 5557 ] - [ 19843, 5558 ] - [ 20563, 5559 ] - [ 21283, 5560 ] - [ 17684, 6275 ] - [ 18404, 6276 ] - [ 19124, 6277 ] - [ 19844, 6278 ] - [ 20564, 6279 ] - [ 21284, 6280 ] - [ 21995, 3431 ] - [ 22395, 3432 ] - [ 22799, 3433 ] - [ 23519, 3434 ] - [ 24235, 3435 ] - [ 24635, 3436 ] - [ 21996, 4151 ] - [ 22396, 4152 ] - [ 22800, 4153 ] - [ 23520, 4154 ] - [ 24236, 4155 ] - [ 24636, 4156 ] - [ 21997, 4715 ] - [ 22397, 4716 ] - [ 22801, 4717 ] - [ 23521, 4718 ] - [ 24237, 4719 ] - [ 24637, 4720 ] - [ 21998, 5075 ] - [ 22398, 5076 ] - [ 22802, 5077 ] - [ 23522, 5078 ] - [ 24238, 5079 ] - [ 24638, 5080 ] - [ 21999, 5591 ] - [ 22399, 5592 ] - [ 22803, 5593 ] - [ 23523, 5594 ] - [ 24239, 5595 ] - [ 24639, 5596 ] - [ 22000, 6311 ] - [ 22400, 6312 ] - [ 22804, 6313 ] - [ 23524, 6314 ] - [ 24240, 6315 ] - [ 24640, 6316 ] - [ 25039, 3539 ] - [ 25759, 3540 ] - [ 26479, 3541 ] - [ 27199, 3542 ] - [ 27919, 3543 ] - [ 28639, 3544 ] - [ 25040, 4259 ] - [ 25760, 4260 ] - [ 26480, 4261 ] - [ 27200, 4262 ] - [ 27920, 4263 ] - [ 28640, 4264 ] - [ 25041, 4763 ] - [ 25761, 4764 ] - [ 26481, 4765 ] - [ 27201, 4766 ] - [ 27921, 4767 ] - [ 28641, 4768 ] - [ 25042, 5123 ] - [ 25762, 5124 ] - [ 26482, 5125 ] - [ 27202, 5126 ] - [ 27922, 5127 ] - [ 28642, 5128 ] - [ 25043, 5699 ] - [ 25763, 5700 ] - [ 26483, 5701 ] - [ 27203, 5702 ] - [ 27923, 5703 ] - [ 28643, 5704 ] - [ 25044, 6419 ] - [ 25764, 6420 ] - [ 26484, 6421 ] - [ 27204, 6422 ] - [ 27924, 6423 ] - [ 28644, 6424 ] - [ 29355, 3551 ] - [ 29755, 3552 ] - [ 30159, 3553 ] - [ 30879, 3554 ] - [ 31595, 3555 ] - [ 31995, 3556 ] - [ 29356, 4271 ] - [ 29756, 4272 ] - [ 30160, 4273 ] - [ 30880, 4274 ] - [ 31596, 4275 ] - [ 31996, 4276 ] - [ 29357, 4775 ] - [ 29757, 4776 ] - [ 30161, 4777 ] - [ 30881, 4778 ] - [ 31597, 4779 ] - [ 31997, 4780 ] - [ 29358, 5135 ] - [ 29758, 5136 ] - [ 30162, 5137 ] - [ 30882, 5138 ] - [ 31598, 5139 ] - [ 31998, 5140 ] - [ 29359, 5711 ] - [ 29759, 5712 ] - [ 30163, 5713 ] - [ 30883, 5714 ] - [ 31599, 5715 ] - [ 31999, 5716 ] - [ 29360, 6431 ] - [ 29760, 6432 ] - [ 30164, 6433 ] - [ 30884, 6434 ] - [ 31600, 6435 ] - [ 32000, 6436 ] - [ 32399, 3563 ] - [ 33119, 3564 ] - [ 33839, 3565 ] - [ 34559, 3566 ] - [ 35279, 3567 ] - [ 35999, 3568 ] - [ 32400, 4283 ] - [ 33120, 4284 ] - [ 33840, 4285 ] - [ 34560, 4286 ] - [ 35280, 4287 ] - [ 36000, 4288 ] - [ 32401, 4787 ] - [ 33121, 4788 ] - [ 33841, 4789 ] - [ 34561, 4790 ] - [ 35281, 4791 ] - [ 36001, 4792 ] - [ 32402, 5147 ] - [ 33122, 5148 ] - [ 33842, 5149 ] - [ 34562, 5150 ] - [ 35282, 5151 ] - [ 36002, 5152 ] - [ 32403, 5723 ] - [ 33123, 5724 ] - [ 33843, 5725 ] - [ 34563, 5726 ] - [ 35283, 5727 ] - [ 36003, 5728 ] - [ 32404, 6443 ] - [ 33124, 6444 ] - [ 33844, 6445 ] - [ 34564, 6446 ] - [ 35284, 6447 ] - [ 36004, 6448 ] - [ 36715, 3635 ] - [ 37115, 3636 ] - [ 37519, 3637 ] - [ 38239, 3638 ] - [ 38955, 3639 ] - [ 39355, 3640 ] - [ 36716, 4355 ] - [ 37116, 4356 ] - [ 37520, 4357 ] - [ 38240, 4358 ] - [ 38956, 4359 ] - [ 39356, 4360 ] - [ 36717, 4823 ] - [ 37117, 4824 ] - [ 37521, 4825 ] - [ 38241, 4826 ] - [ 38957, 4827 ] - [ 39357, 4828 ] - [ 36718, 5183 ] - [ 37118, 5184 ] - [ 37522, 5185 ] - [ 38242, 5186 ] - [ 38958, 5187 ] - [ 39358, 5188 ] - [ 36719, 5795 ] - [ 37119, 5796 ] - [ 37523, 5797 ] - [ 38243, 5798 ] - [ 38959, 5799 ] - [ 39359, 5800 ] - [ 36720, 6515 ] - [ 37120, 6516 ] - [ 37524, 6517 ] - [ 38244, 6518 ] - [ 38960, 6519 ] - [ 39360, 6520 ] - [ 10343, 6851 ] - [ 11063, 6852 ] - [ 11783, 6853 ] - [ 12503, 6854 ] - [ 13223, 6855 ] - [ 13943, 6856 ] - [ 10344, 7571 ] - [ 11064, 7572 ] - [ 11784, 7573 ] - [ 12504, 7574 ] - [ 13224, 7575 ] - [ 13944, 7576 ] - [ 10345, 8219 ] - [ 11065, 8220 ] - [ 11785, 8221 ] - [ 12505, 8222 ] - [ 13225, 8223 ] - [ 13945, 8224 ] - [ 10346, 8579 ] - [ 11066, 8580 ] - [ 11786, 8581 ] - [ 12506, 8582 ] - [ 13226, 8583 ] - [ 13946, 8584 ] - [ 10347, 9011 ] - [ 11067, 9012 ] - [ 11787, 9013 ] - [ 12507, 9014 ] - [ 13227, 9015 ] - [ 13947, 9016 ] - [ 10348, 9731 ] - [ 11068, 9732 ] - [ 11788, 9733 ] - [ 12508, 9734 ] - [ 13228, 9735 ] - [ 13948, 9736 ] - [ 14647, 6887 ] - [ 15047, 6888 ] - [ 15463, 6889 ] - [ 16183, 6890 ] - [ 16887, 6891 ] - [ 17287, 6892 ] - [ 14648, 7607 ] - [ 15048, 7608 ] - [ 15464, 7609 ] - [ 16184, 7610 ] - [ 16888, 7611 ] - [ 17288, 7612 ] - [ 14649, 8243 ] - [ 15049, 8244 ] - [ 15465, 8245 ] - [ 16185, 8246 ] - [ 16889, 8247 ] - [ 17289, 8248 ] - [ 14650, 8603 ] - [ 15050, 8604 ] - [ 15466, 8605 ] - [ 16186, 8606 ] - [ 16890, 8607 ] - [ 17290, 8608 ] - [ 14651, 9047 ] - [ 15051, 9048 ] - [ 15467, 9049 ] - [ 16187, 9050 ] - [ 16891, 9051 ] - [ 17291, 9052 ] - [ 14652, 9767 ] - [ 15052, 9768 ] - [ 15468, 9769 ] - [ 16188, 9770 ] - [ 16892, 9771 ] - [ 17292, 9772 ] - [ 17703, 6995 ] - [ 18423, 6996 ] - [ 19143, 6997 ] - [ 19863, 6998 ] - [ 20583, 6999 ] - [ 21303, 7000 ] - [ 17704, 7715 ] - [ 18424, 7716 ] - [ 19144, 7717 ] - [ 19864, 7718 ] - [ 20584, 7719 ] - [ 21304, 7720 ] - [ 17705, 8291 ] - [ 18425, 8292 ] - [ 19145, 8293 ] - [ 19865, 8294 ] - [ 20585, 8295 ] - [ 21305, 8296 ] - [ 17706, 8651 ] - [ 18426, 8652 ] - [ 19146, 8653 ] - [ 19866, 8654 ] - [ 20586, 8655 ] - [ 21306, 8656 ] - [ 17707, 9155 ] - [ 18427, 9156 ] - [ 19147, 9157 ] - [ 19867, 9158 ] - [ 20587, 9159 ] - [ 21307, 9160 ] - [ 17708, 9875 ] - [ 18428, 9876 ] - [ 19148, 9877 ] - [ 19868, 9878 ] - [ 20588, 9879 ] - [ 21308, 9880 ] - [ 22007, 7031 ] - [ 22407, 7032 ] - [ 22823, 7033 ] - [ 23543, 7034 ] - [ 24247, 7035 ] - [ 24647, 7036 ] - [ 22008, 7751 ] - [ 22408, 7752 ] - [ 22824, 7753 ] - [ 23544, 7754 ] - [ 24248, 7755 ] - [ 24648, 7756 ] - [ 22009, 8315 ] - [ 22409, 8316 ] - [ 22825, 8317 ] - [ 23545, 8318 ] - [ 24249, 8319 ] - [ 24649, 8320 ] - [ 22010, 8675 ] - [ 22410, 8676 ] - [ 22826, 8677 ] - [ 23546, 8678 ] - [ 24250, 8679 ] - [ 24650, 8680 ] - [ 22011, 9191 ] - [ 22411, 9192 ] - [ 22827, 9193 ] - [ 23547, 9194 ] - [ 24251, 9195 ] - [ 24651, 9196 ] - [ 22012, 9911 ] - [ 22412, 9912 ] - [ 22828, 9913 ] - [ 23548, 9914 ] - [ 24252, 9915 ] - [ 24652, 9916 ] - [ 25063, 7139 ] - [ 25783, 7140 ] - [ 26503, 7141 ] - [ 27223, 7142 ] - [ 27943, 7143 ] - [ 28663, 7144 ] - [ 25064, 7859 ] - [ 25784, 7860 ] - [ 26504, 7861 ] - [ 27224, 7862 ] - [ 27944, 7863 ] - [ 28664, 7864 ] - [ 25065, 8363 ] - [ 25785, 8364 ] - [ 26505, 8365 ] - [ 27225, 8366 ] - [ 27945, 8367 ] - [ 28665, 8368 ] - [ 25066, 8723 ] - [ 25786, 8724 ] - [ 26506, 8725 ] - [ 27226, 8726 ] - [ 27946, 8727 ] - [ 28666, 8728 ] - [ 25067, 9299 ] - [ 25787, 9300 ] - [ 26507, 9301 ] - [ 27227, 9302 ] - [ 27947, 9303 ] - [ 28667, 9304 ] - [ 25068, 10019 ] - [ 25788, 10020 ] - [ 26508, 10021 ] - [ 27228, 10022 ] - [ 27948, 10023 ] - [ 28668, 10024 ] - [ 29367, 7151 ] - [ 29767, 7152 ] - [ 30183, 7153 ] - [ 30903, 7154 ] - [ 31607, 7155 ] - [ 32007, 7156 ] - [ 29368, 7871 ] - [ 29768, 7872 ] - [ 30184, 7873 ] - [ 30904, 7874 ] - [ 31608, 7875 ] - [ 32008, 7876 ] - [ 29369, 8375 ] - [ 29769, 8376 ] - [ 30185, 8377 ] - [ 30905, 8378 ] - [ 31609, 8379 ] - [ 32009, 8380 ] - [ 29370, 8735 ] - [ 29770, 8736 ] - [ 30186, 8737 ] - [ 30906, 8738 ] - [ 31610, 8739 ] - [ 32010, 8740 ] - [ 29371, 9311 ] - [ 29771, 9312 ] - [ 30187, 9313 ] - [ 30907, 9314 ] - [ 31611, 9315 ] - [ 32011, 9316 ] - [ 29372, 10031 ] - [ 29772, 10032 ] - [ 30188, 10033 ] - [ 30908, 10034 ] - [ 31612, 10035 ] - [ 32012, 10036 ] - [ 32423, 7163 ] - [ 33143, 7164 ] - [ 33863, 7165 ] - [ 34583, 7166 ] - [ 35303, 7167 ] - [ 36023, 7168 ] - [ 32424, 7883 ] - [ 33144, 7884 ] - [ 33864, 7885 ] - [ 34584, 7886 ] - [ 35304, 7887 ] - [ 36024, 7888 ] - [ 32425, 8387 ] - [ 33145, 8388 ] - [ 33865, 8389 ] - [ 34585, 8390 ] - [ 35305, 8391 ] - [ 36025, 8392 ] - [ 32426, 8747 ] - [ 33146, 8748 ] - [ 33866, 8749 ] - [ 34586, 8750 ] - 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[ 17347, 10492 ] - [ 14708, 11207 ] - [ 15108, 11208 ] - [ 15572, 11209 ] - [ 16292, 11210 ] - [ 16948, 11211 ] - [ 17348, 11212 ] - [ 14709, 11927 ] - [ 15109, 11928 ] - [ 15573, 11929 ] - [ 16293, 11930 ] - [ 16949, 11931 ] - [ 17349, 11932 ] - [ 14710, 12647 ] - [ 15110, 12648 ] - [ 15574, 12649 ] - [ 16294, 12650 ] - [ 16950, 12651 ] - [ 17350, 12652 ] - [ 14711, 13367 ] - [ 15111, 13368 ] - [ 15575, 13369 ] - [ 16295, 13370 ] - [ 16951, 13371 ] - [ 17351, 13372 ] - [ 14712, 14087 ] - [ 15112, 14088 ] - [ 15576, 14089 ] - [ 16296, 14090 ] - [ 16952, 14091 ] - [ 17352, 14092 ] - [ 17811, 10595 ] - [ 18531, 10596 ] - [ 19251, 10597 ] - [ 19971, 10598 ] - [ 20691, 10599 ] - [ 21411, 10600 ] - [ 17812, 11315 ] - [ 18532, 11316 ] - [ 19252, 11317 ] - [ 19972, 11318 ] - [ 20692, 11319 ] - [ 21412, 11320 ] - [ 17813, 12035 ] - [ 18533, 12036 ] - [ 19253, 12037 ] - [ 19973, 12038 ] - [ 20693, 12039 ] - [ 21413, 12040 ] - [ 17814, 12755 ] - [ 18534, 12756 ] - [ 19254, 12757 ] - [ 19974, 12758 ] - 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[ 37187, 10836 ] - [ 37651, 10837 ] - [ 38371, 10838 ] - [ 39027, 10839 ] - [ 39427, 10840 ] - [ 36788, 11555 ] - [ 37188, 11556 ] - [ 37652, 11557 ] - [ 38372, 11558 ] - [ 39028, 11559 ] - [ 39428, 11560 ] - [ 36789, 12275 ] - [ 37189, 12276 ] - [ 37653, 12277 ] - [ 38373, 12278 ] - [ 39029, 12279 ] - [ 39429, 12280 ] - [ 36790, 12995 ] - [ 37190, 12996 ] - [ 37654, 12997 ] - [ 38374, 12998 ] - [ 39030, 12999 ] - [ 39430, 13000 ] - [ 36791, 13715 ] - [ 37191, 13716 ] - [ 37655, 13717 ] - [ 38375, 13718 ] - [ 39031, 13719 ] - [ 39431, 13720 ] - [ 36792, 14435 ] - [ 37192, 14436 ] - [ 37656, 14437 ] - [ 38376, 14438 ] - [ 39032, 14439 ] - [ 39432, 14440 ] - [ 17847, 14787 ] - [ 18567, 14788 ] - [ 19287, 14789 ] - [ 20007, 14790 ] - [ 20727, 14791 ] - [ 21447, 14792 ] - [ 17848, 15187 ] - [ 18568, 15188 ] - [ 19288, 15189 ] - [ 20008, 15190 ] - [ 20728, 15191 ] - [ 21448, 15192 ] - [ 17849, 15715 ] - [ 18569, 15716 ] - [ 19289, 15717 ] - [ 20009, 15718 ] - [ 20729, 15719 ] - [ 21449, 15720 ] - 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