# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f9e00c96-7019-45dd-b60c-776c798ae6f4/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 K5Li2NdF10 / Pnma (62) / materials id 557798](https://mdr.nims.go.jp/datasets/bf599779-c41f-4cc6-a9fb-366eead87e77) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: F # 144 coordinates: [ 0.781131326287000, 0.250000000000000, 0.653887522036484 ] mass: 18.998403 reduced_to: 143nac: born_effective_charge: - # 1 (K) - [ 1.145627568888889, 0.102490790000000, -0.026887210000000 ] - [ 0.090374280000000, 1.186799620000000, -0.011826920000000 ] - [ -0.023602170000000, -0.008929000000000, 1.179318251111111 ] - # 2 (K) - [ 1.195426408888888, -0.089309270000000, 0.042837320000000 ] - [ -0.065606490000000, 1.236253980000000, -0.000954660000000 ] - [ 0.034032400000000, -0.010847740000000, 1.103215351111111 ] - # 3 (K) - [ 1.071358158888889, -0.000000000000000, 0.030166740000000 ] - [ -0.000000000000000, 1.315069450000000, 0.000000000000000 ] - [ 0.049877890000000, 0.000000000000000, 1.189960601111111 ] - # 4 (K) - [ 1.071358158888889, -0.000000000000000, 0.030166740000000 ] - [ -0.000000000000000, 1.315069450000000, 0.000000000000000 ] - [ 0.049877890000000, 0.000000000000000, 1.189960601111111 ] - # 5 (K) - [ 1.195426408888888, -0.089309270000000, 0.042837320000000 ] - [ -0.065606490000000, 1.236253980000000, -0.000954660000000 ] - [ 0.034032400000000, -0.010847740000000, 1.103215351111111 ] - # 6 (K) - [ 1.195426408888888, -0.089309270000000, -0.042837320000000 ] - [ -0.065606490000000, 1.236253980000000, 0.000954660000000 ] - [ -0.034032400000000, 0.010847740000000, 1.103215351111111 ] - # 7 (K) - [ 1.071358158888889, -0.000000000000000, -0.030166740000000 ] - [ -0.000000000000000, 1.315069450000000, 0.000000000000000 ] - [ -0.049877890000000, 0.000000000000000, 1.189960601111111 ] - # 8 (K) - [ 1.145627568888889, -0.102490790000000, -0.026887210000000 ] - [ -0.090374280000000, 1.186799620000000, 0.011826920000000 ] - [ -0.023602170000000, 0.008929000000000, 1.179318251111111 ] - # 9 (K) - [ 1.195426408888888, 0.089309270000000, 0.042837320000000 ] - [ 0.065606490000000, 1.236253980000000, 0.000954660000000 ] - [ 0.034032400000000, 0.010847740000000, 1.103215351111111 ] - # 10 (K) - [ 1.071358158888889, -0.000000000000000, -0.030166740000000 ] - [ -0.000000000000000, 1.315069450000000, 0.000000000000000 ] - [ -0.049877890000000, 0.000000000000000, 1.189960601111111 ] - # 11 (K) - [ 1.145627568888889, 0.102490790000000, 0.026887210000000 ] - [ 0.090374280000000, 1.186799620000000, 0.011826920000000 ] - [ 0.023602170000000, 0.008929000000000, 1.179318251111111 ] - # 12 (K) - [ 1.195426408888888, -0.089309270000000, -0.042837320000000 ] - [ -0.065606490000000, 1.236253980000000, 0.000954660000000 ] - [ -0.034032400000000, 0.010847740000000, 1.103215351111111 ] - # 13 (K) - [ 1.145627568888889, -0.102490790000000, -0.026887210000000 ] - [ -0.090374280000000, 1.186799620000000, 0.011826920000000 ] - [ -0.023602170000000, 0.008929000000000, 1.179318251111111 ] - # 14 (K) - [ 1.195426408888888, 0.089309270000000, 0.042837320000000 ] - [ 0.065606490000000, 1.236253980000000, 0.000954660000000 ] - [ 0.034032400000000, 0.010847740000000, 1.103215351111111 ] - # 15 (K) - [ 1.145627568888889, 0.102490790000000, -0.026887210000000 ] - [ 0.090374280000000, 1.186799620000000, -0.011826920000000 ] - [ -0.023602170000000, -0.008929000000000, 1.179318251111111 ] - # 16 (K) - [ 1.145627568888889, -0.102490790000000, 0.026887210000000 ] - [ -0.090374280000000, 1.186799620000000, -0.011826920000000 ] - [ 0.023602170000000, -0.008929000000000, 1.179318251111111 ] - # 17 (K) - [ 1.145627568888889, 0.102490790000000, 0.026887210000000 ] - [ 0.090374280000000, 1.186799620000000, 0.011826920000000 ] - [ 0.023602170000000, 0.008929000000000, 1.179318251111111 ] - # 18 (K) - [ 1.195426408888888, 0.089309270000000, -0.042837320000000 ] - [ 0.065606490000000, 1.236253980000000, -0.000954660000000 ] - [ -0.034032400000000, -0.010847740000000, 1.103215351111111 ] - # 19 (K) - [ 1.145627568888889, -0.102490790000000, 0.026887210000000 ] - [ -0.090374280000000, 1.186799620000000, -0.011826920000000 ] - [ 0.023602170000000, -0.008929000000000, 1.179318251111111 ] - # 20 (K) - [ 1.195426408888888, 0.089309270000000, -0.042837320000000 ] - [ 0.065606490000000, 1.236253980000000, -0.000954660000000 ] - [ -0.034032400000000, -0.010847740000000, 1.103215351111111 ] - # 21 (Li) - [ 1.004602278888889, -0.000000000000000, -0.025773490000000 ] - [ -0.000000000000000, 1.126676740000000, 0.000000000000000 ] - [ -0.050680650000000, 0.000000000000000, 0.962407791111111 ] - # 22 (Li) - [ 0.961966698888888, -0.000000000000000, -0.036018200000000 ] - [ -0.000000000000000, 0.840496300000000, 0.000000000000000 ] - [ -0.014768320000000, 0.000000000000000, 1.102981411111111 ] - # 23 (Li) - [ 0.961966698888888, -0.000000000000000, 0.036018200000000 ] - [ -0.000000000000000, 0.840496300000000, 0.000000000000000 ] - [ 0.014768320000000, 0.000000000000000, 1.102981411111111 ] - # 24 (Li) - [ 0.961966698888888, -0.000000000000000, -0.036018200000000 ] - [ -0.000000000000000, 0.840496300000000, 0.000000000000000 ] - [ -0.014768320000000, 0.000000000000000, 1.102981411111111 ] - # 25 (Li) - [ 1.004602278888889, -0.000000000000000, 0.025773490000000 ] - [ -0.000000000000000, 1.126676740000000, 0.000000000000000 ] - [ 0.050680650000000, 0.000000000000000, 0.962407791111111 ] - # 26 (Li) - [ 0.961966698888888, -0.000000000000000, 0.036018200000000 ] - [ -0.000000000000000, 0.840496300000000, 0.000000000000000 ] - [ 0.014768320000000, 0.000000000000000, 1.102981411111111 ] - # 27 (Li) - [ 1.004602278888889, -0.000000000000000, 0.025773490000000 ] - [ -0.000000000000000, 1.126676740000000, 0.000000000000000 ] - [ 0.050680650000000, 0.000000000000000, 0.962407791111111 ] - # 28 (Li) - [ 1.004602278888889, -0.000000000000000, -0.025773490000000 ] - [ -0.000000000000000, 1.126676740000000, 0.000000000000000 ] - [ -0.050680650000000, 0.000000000000000, 0.962407791111111 ] - # 29 (Nd) - [ 3.544095058888888, -0.000000000000000, 0.089796640000000 ] - [ -0.000000000000000, 3.391460720000000, 0.000000000000000 ] - [ 0.078803920000000, 0.000000000000000, 3.625342131111111 ] - # 30 (Nd) - [ 3.544095058888888, -0.000000000000000, -0.089796640000000 ] - [ -0.000000000000000, 3.391460720000000, 0.000000000000000 ] - [ -0.078803920000000, 0.000000000000000, 3.625342131111111 ] - # 31 (Nd) - [ 3.544095058888888, -0.000000000000000, 0.089796640000000 ] - [ -0.000000000000000, 3.391460720000000, 0.000000000000000 ] - [ 0.078803920000000, 0.000000000000000, 3.625342131111111 ] - # 32 (Nd) - [ 3.544095058888888, -0.000000000000000, -0.089796640000000 ] - [ -0.000000000000000, 3.391460720000000, 0.000000000000000 ] - [ -0.078803920000000, 0.000000000000000, 3.625342131111111 ] - # 33 (F) - [ -1.364259951111112, -0.000000000000000, 0.254543050000000 ] - [ -0.000000000000000, -0.972496670000000, 0.000000000000000 ] - [ 0.262209570000000, 0.000000000000000, -1.087500818888889 ] - # 34 (F) - [ -1.116877121111111, -0.000000000000000, 0.011253460000000 ] - [ -0.000000000000000, -1.093029060000000, 0.000000000000000 ] - [ 0.015253360000000, 0.000000000000000, -1.113380838888889 ] - # 35 (F) - [ -0.983020631111112, -0.091214470000000, -0.142792670000000 ] - [ -0.090505440000000, -1.149078510000000, -0.210174340000000 ] - [ -0.140158590000000, -0.187090340000000, -1.255478078888889 ] - # 36 (F) - [ -0.961625421111111, -0.000000000000000, 0.117283460000000 ] - [ -0.000000000000000, -0.941555570000000, 0.000000000000000 ] - [ 0.137516120000000, 0.000000000000000, -1.520004048888889 ] - # 37 (F) - [ -0.983020631111112, -0.091214470000000, 0.142792670000000 ] - [ -0.090505440000000, -1.149078510000000, 0.210174340000000 ] - [ 0.140158590000000, 0.187090340000000, -1.255478078888889 ] - # 38 (F) - [ -0.961625421111111, -0.000000000000000, 0.117283460000000 ] - [ -0.000000000000000, -0.941555570000000, 0.000000000000000 ] - [ 0.137516120000000, 0.000000000000000, -1.520004048888889 ] - # 39 (F) - [ -1.364259951111112, -0.000000000000000, 0.254543050000000 ] - [ -0.000000000000000, -0.972496670000000, 0.000000000000000 ] - [ 0.262209570000000, 0.000000000000000, -1.087500818888889 ] - # 40 (F) - [ -0.983020631111112, -0.091214470000000, -0.142792670000000 ] - [ -0.090505440000000, -1.149078510000000, -0.210174340000000 ] - [ -0.140158590000000, -0.187090340000000, -1.255478078888889 ] - # 41 (F) - [ -1.116877121111111, -0.000000000000000, 0.011253460000000 ] - [ -0.000000000000000, -1.093029060000000, 0.000000000000000 ] - [ 0.015253360000000, 0.000000000000000, -1.113380838888889 ] - # 42 (F) - [ -1.591750601111111, -0.000000000000000, -0.040692790000000 ] - [ -0.000000000000000, -0.975464340000000, 0.000000000000000 ] - [ -0.059593740000000, 0.000000000000000, -0.957035178888889 ] - # 43 (F) - [ -0.983020631111112, 0.091214470000000, 0.142792670000000 ] - [ 0.090505440000000, -1.149078510000000, -0.210174340000000 ] - [ 0.140158590000000, -0.187090340000000, -1.255478078888889 ] - # 44 (F) - [ -0.961625421111111, -0.000000000000000, -0.117283460000000 ] - [ -0.000000000000000, -0.941555570000000, 0.000000000000000 ] - [ -0.137516120000000, 0.000000000000000, -1.520004048888889 ] - # 45 (F) - [ -0.928859421111112, 0.106270580000000, 0.036268520000000 ] - [ 0.096633810000000, -1.572124310000000, -0.178008000000000 ] - [ 0.042875600000000, -0.183838840000000, -0.948078528888889 ] - # 46 (F) - [ -0.983020631111112, 0.091214470000000, 0.142792670000000 ] - [ 0.090505440000000, -1.149078510000000, -0.210174340000000 ] - [ 0.140158590000000, -0.187090340000000, -1.255478078888889 ] - # 47 (F) - [ -0.928859421111112, -0.106270580000000, 0.036268520000000 ] - [ -0.096633810000000, -1.572124310000000, 0.178008000000000 ] - [ 0.042875600000000, 0.183838840000000, -0.948078528888889 ] - # 48 (F) - [ -1.121432991111111, -0.000000000000000, -0.002342510000000 ] - [ -0.000000000000000, -1.124447270000000, 0.000000000000000 ] - [ -0.003240040000000, 0.000000000000000, -1.094940218888889 ] - # 49 (F) - [ -1.364259951111112, -0.000000000000000, -0.254543050000000 ] - [ -0.000000000000000, -0.972496670000000, 0.000000000000000 ] - [ -0.262209570000000, 0.000000000000000, -1.087500818888889 ] - # 50 (F) - [ -1.116877121111111, -0.000000000000000, -0.011253460000000 ] - [ -0.000000000000000, -1.093029060000000, 0.000000000000000 ] - [ -0.015253360000000, 0.000000000000000, -1.113380838888889 ] - # 51 (F) - [ -1.284423961111111, -0.000000000000000, -0.296839250000000 ] - [ -0.000000000000000, -0.970411860000000, 0.000000000000000 ] - [ -0.290193580000000, 0.000000000000000, -1.265784818888889 ] - # 52 (F) - [ -1.121432991111111, -0.000000000000000, 0.002342510000000 ] - [ -0.000000000000000, -1.124447270000000, 0.000000000000000 ] - [ 0.003240040000000, 0.000000000000000, -1.094940218888889 ] - # 53 (F) - [ -0.928859421111112, 0.106270580000000, -0.036268520000000 ] - [ 0.096633810000000, -1.572124310000000, 0.178008000000000 ] - [ -0.042875600000000, 0.183838840000000, -0.948078528888889 ] - # 54 (F) - [ -0.928859421111112, -0.106270580000000, -0.036268520000000 ] - [ -0.096633810000000, -1.572124310000000, -0.178008000000000 ] - [ -0.042875600000000, -0.183838840000000, -0.948078528888889 ] - # 55 (F) - [ -1.284423961111111, -0.000000000000000, -0.296839250000000 ] - [ -0.000000000000000, -0.970411860000000, 0.000000000000000 ] - [ -0.290193580000000, 0.000000000000000, -1.265784818888889 ] - # 56 (F) - [ -0.928859421111112, -0.106270580000000, 0.036268520000000 ] - [ -0.096633810000000, -1.572124310000000, 0.178008000000000 ] - [ 0.042875600000000, 0.183838840000000, -0.948078528888889 ] - # 57 (F) - [ -1.591750601111111, -0.000000000000000, -0.040692790000000 ] - [ -0.000000000000000, -0.975464340000000, 0.000000000000000 ] - [ -0.059593740000000, 0.000000000000000, -0.957035178888889 ] - # 58 (F) - [ -1.364259951111112, -0.000000000000000, -0.254543050000000 ] - [ -0.000000000000000, -0.972496670000000, 0.000000000000000 ] - [ -0.262209570000000, 0.000000000000000, -1.087500818888889 ] - # 59 (F) - [ -0.983020631111112, 0.091214470000000, -0.142792670000000 ] - [ 0.090505440000000, -1.149078510000000, 0.210174340000000 ] - [ -0.140158590000000, 0.187090340000000, -1.255478078888889 ] - # 60 (F) - [ -1.284423961111111, -0.000000000000000, 0.296839250000000 ] - [ -0.000000000000000, -0.970411860000000, 0.000000000000000 ] - [ 0.290193580000000, 0.000000000000000, -1.265784818888889 ] - # 61 (F) - [ -1.284423961111111, -0.000000000000000, 0.296839250000000 ] - [ -0.000000000000000, -0.970411860000000, 0.000000000000000 ] - [ 0.290193580000000, 0.000000000000000, -1.265784818888889 ] - # 62 (F) - [ -0.983020631111112, 0.091214470000000, -0.142792670000000 ] - [ 0.090505440000000, -1.149078510000000, 0.210174340000000 ] - [ -0.140158590000000, 0.187090340000000, -1.255478078888889 ] - # 63 (F) - [ -0.961625421111111, -0.000000000000000, -0.117283460000000 ] - [ -0.000000000000000, -0.941555570000000, 0.000000000000000 ] - [ -0.137516120000000, 0.000000000000000, -1.520004048888889 ] - # 64 (F) - [ -1.591750601111111, -0.000000000000000, 0.040692790000000 ] - [ -0.000000000000000, -0.975464340000000, 0.000000000000000 ] - [ 0.059593740000000, 0.000000000000000, -0.957035178888889 ] - # 65 (F) - [ -1.121432991111111, -0.000000000000000, -0.002342510000000 ] - [ -0.000000000000000, -1.124447270000000, 0.000000000000000 ] - [ -0.003240040000000, 0.000000000000000, -1.094940218888889 ] - # 66 (F) - [ -1.116877121111111, -0.000000000000000, -0.011253460000000 ] - [ -0.000000000000000, -1.093029060000000, 0.000000000000000 ] - [ -0.015253360000000, 0.000000000000000, -1.113380838888889 ] - # 67 (F) - [ -0.928859421111112, -0.106270580000000, -0.036268520000000 ] - [ -0.096633810000000, -1.572124310000000, -0.178008000000000 ] - [ -0.042875600000000, -0.183838840000000, -0.948078528888889 ] - # 68 (F) - [ -1.121432991111111, -0.000000000000000, 0.002342510000000 ] - [ -0.000000000000000, -1.124447270000000, 0.000000000000000 ] - [ 0.003240040000000, 0.000000000000000, -1.094940218888889 ] - # 69 (F) - [ -0.928859421111112, 0.106270580000000, -0.036268520000000 ] - [ 0.096633810000000, -1.572124310000000, 0.178008000000000 ] - [ -0.042875600000000, 0.183838840000000, -0.948078528888889 ] - # 70 (F) - [ -0.928859421111112, 0.106270580000000, 0.036268520000000 ] - [ 0.096633810000000, -1.572124310000000, -0.178008000000000 ] - [ 0.042875600000000, -0.183838840000000, -0.948078528888889 ] - # 71 (F) - [ -0.983020631111112, -0.091214470000000, 0.142792670000000 ] - [ -0.090505440000000, -1.149078510000000, 0.210174340000000 ] - [ 0.140158590000000, 0.187090340000000, -1.255478078888889 ] - # 72 (F) - [ -1.591750601111111, -0.000000000000000, 0.040692790000000 ] - [ -0.000000000000000, -0.975464340000000, 0.000000000000000 ] - [ 0.059593740000000, 0.000000000000000, -0.957035178888889 ] dielectric_constant: - [ 2.137533830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.156187810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.145758110000000 ] 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: [ 85, 86, 87, 88, 89, 90 ] - atom: 2 pair_distance: 6.89454056 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: 3 pair_distance: 6.79528828 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: 4 pair_distance: 5.41997257 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: 5 pair_distance: 8.84557174 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: 6 pair_distance: 9.80265576 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: 7 pair_distance: 6.90331369 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: 8 pair_distance: 8.80889774 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: 9 pair_distance: 6.83175377 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: 10 pair_distance: 8.78370870 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: 11 pair_distance: 3.80786055 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: 12 pair_distance: 6.72567107 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: 13 pair_distance: 5.54014909 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: 14 pair_distance: 3.61932342 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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