# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/af54df03-d485-4f51-abd0-4b0234571833/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 Er3B5O12 / Pmna (53) / materials id 560278](https://mdr.nims.go.jp/datasets/f4a86fbb-abfc-4bba-814c-7271635d2a8d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmna" number: 53 Hall_symbol: "-P 2ac 2"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, 1 ]primitive_cell: lattice: - [ 12.775673510000001, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Er # 4 coordinates: [ 0.864583030481278, 0.998664857568736, 0.806293971899371 ] mass: 167.259000 reduced_to: 4 - symbol: Er # 5 coordinates: [ 0.132195997962929, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.135416969518722, 0.001335142431264, 0.193706028100629 ] mass: 167.259000 reduced_to: 6 - symbol: Er # 7 coordinates: [ 0.867804002037071, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 7 - symbol: Er # 8 coordinates: [ 0.635416969518722, 0.001335142431264, 0.306293971899371 ] mass: 167.259000 reduced_to: 8 - symbol: Er # 9 coordinates: [ 0.632195997962929, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 10 coordinates: [ 0.364583030481278, 0.998664857568736, 0.693706028100629 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 11 coordinates: [ 0.135416969518722, 0.998664857568736, 0.806293971899371 ] mass: 167.259000 reduced_to: 11 - symbol: Er # 12 coordinates: [ 0.367804002037071, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.338304069368464, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.838304069368464, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.500000000000000, 0.536954642410601, 0.849891456654368 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.702000046914064, 0.531722975948606, 0.150873799662024 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.000000000000000, 0.536954642410601, 0.650108543345632 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.202000046914064, 0.468277024051394, 0.650873799662024 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.797999953085936, 0.531722975948606, 0.349126200337976 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.500000000000000, 0.456615720714060, 0.373748903956465 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.161695930631536, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.702000046914064, 0.468277024051394, 0.849126200337976 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.000000000000000, 0.456615720714060, 0.126251096043535 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.000000000000000, 0.463045357589400, 0.349891456654368 ] mass: 10.811000 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.297999953085936, 0.468277024051394, 0.849126200337976 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.500000000000000, 0.463045357589400, 0.150108543345632 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.797999953085936, 0.468277024051394, 0.650873799662024 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.500000000000000, 0.543384279285940, 0.626251096043535 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.000000000000000, 0.543384279285940, 0.873748903956465 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.297999953085936, 0.531722975948606, 0.150873799662024 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.661695930631536, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.202000046914064, 0.531722975948606, 0.349126200337976 ] mass: 10.811000 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.733337867064548, 0.308871205909828, 0.564496592144570 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.405062174701373, 0.660807608355113, 0.145409914376276 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.403987072277361, 0.665264366944252, 0.574244580327251 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.766662132935452, 0.308871205909828, 0.935503407855430 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.658254022937440, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.903987072277361, 0.665264366944252, 0.925755419672749 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.266662132935452, 0.691128794090172, 0.435503407855430 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.241683217915879, 0.429749160987919 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.596012927722639, 0.334735633055748, 0.425755419672749 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.704127667119456, 0.779717861574810, 0.848409162103067 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.750000000000000, 0.341745977062560, 0.750000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.266662132935452, 0.308871205909828, 0.564496592144570 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.766662132935452, 0.691128794090172, 0.064496592144570 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.295872332880544, 0.220282138425190, 0.151590837896933 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.241683217915879, 0.070250839012081 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.695404378559613, 0.761645469557033 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.760515163731469, 0.360577009947323 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.233337867064548, 0.691128794090172, 0.064496592144570 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.094937825298627, 0.660807608355113, 0.354590085623724 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.594937825298627, 0.339192391644887, 0.854590085623724 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.341745977062560, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.658254022937440, 0.250000000000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.405062174701373, 0.339192391644887, 0.854590085623724 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.096012927722639, 0.665264366944252, 0.925755419672749 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.903987072277361, 0.334735633055748, 0.074244580327251 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.795872332880544, 0.779717861574810, 0.651590837896933 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.758316782084121, 0.570250839012081 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.795872332880544, 0.220282138425190, 0.348409162103067 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.500000000000000, 0.695404378559613, 0.738354530442967 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.295872332880544, 0.779717861574810, 0.848409162103067 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.233337867064548, 0.308871205909828, 0.935503407855430 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.594937825298627, 0.660807608355113, 0.145409914376276 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.304595621440387, 0.261645469557033 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.596012927722639, 0.665264366944252, 0.574244580327251 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.239484836268531, 0.860577009947323 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.204127667119456, 0.220282138425190, 0.348409162103067 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.204127667119456, 0.779717861574810, 0.651590837896933 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.905062174701373, 0.660807608355113, 0.354590085623724 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.403987072277361, 0.334735633055748, 0.425755419672749 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.704127667119456, 0.220282138425190, 0.151590837896933 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.096012927722639, 0.334735633055748, 0.074244580327251 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.733337867064548, 0.691128794090172, 0.435503407855430 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.905062174701373, 0.339192391644887, 0.645409914376276 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.760515163731469, 0.139422990052677 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.500000000000000, 0.758316782084121, 0.929749160987919 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.094937825298627, 0.339192391644887, 0.645409914376276 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.500000000000000, 0.239484836268531, 0.639422990052677 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.304595621440387, 0.238354530442967 ] mass: 15.999400 reduced_to: 80nac: born_effective_charge: - # 1 (Er) - [ 3.994697229999999, 0.023881180000000, 0.234241880000000 ] - [ 0.006962790000000, 3.902012280000001, 0.138140390000000 ] - [ 0.136426540000000, 0.125846670000000, 3.188782650000000 ] - # 2 (Er) - [ 3.994697229999999, 0.023881180000000, 0.234241880000000 ] - [ 0.006962790000000, 3.902012280000001, 0.138140390000000 ] - [ 0.136426540000000, 0.125846670000000, 3.188782650000000 ] - # 3 (Er) - [ 3.994697229999999, 0.023881180000000, -0.234241880000000 ] - [ 0.006962790000000, 3.902012280000001, -0.138140390000000 ] - [ -0.136426540000000, -0.125846670000000, 3.188782650000000 ] - # 4 (Er) - [ 3.994697229999999, -0.023881180000000, 0.234241880000000 ] - [ -0.006962790000000, 3.902012280000001, -0.138140390000000 ] - [ 0.136426540000000, -0.125846670000000, 3.188782650000000 ] - # 5 (Er) - [ 3.785874079999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.593088040000001, -0.064057970000000 ] - [ -0.000000000000000, -0.143329160000000, 3.777980530000001 ] - # 6 (Er) - [ 3.994697229999999, -0.023881180000000, 0.234241880000000 ] - [ -0.006962790000000, 3.902012280000001, -0.138140390000000 ] - [ 0.136426540000000, -0.125846670000000, 3.188782650000000 ] - # 7 (Er) - [ 3.785874079999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.593088040000001, -0.064057970000000 ] - [ -0.000000000000000, -0.143329160000000, 3.777980530000001 ] - # 8 (Er) - [ 3.994697229999999, -0.023881180000000, -0.234241880000000 ] - [ -0.006962790000000, 3.902012280000001, 0.138140390000000 ] - [ -0.136426540000000, 0.125846670000000, 3.188782650000000 ] - # 9 (Er) - [ 3.785874079999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.593088040000001, 0.064057970000000 ] - [ -0.000000000000000, 0.143329160000000, 3.777980530000001 ] - # 10 (Er) - [ 3.994697229999999, -0.023881180000000, -0.234241880000000 ] - [ -0.006962790000000, 3.902012280000001, 0.138140390000000 ] - [ -0.136426540000000, 0.125846670000000, 3.188782650000000 ] - # 11 (Er) - [ 3.994697229999999, 0.023881180000000, -0.234241880000000 ] - [ 0.006962790000000, 3.902012280000001, -0.138140390000000 ] - [ -0.136426540000000, -0.125846670000000, 3.188782650000000 ] - # 12 (Er) - [ 3.785874079999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.593088040000001, 0.064057970000000 ] - [ -0.000000000000000, 0.143329160000000, 3.777980530000001 ] - # 13 (B) - [ 2.693822019999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.162457660000000, -0.030137780000000 ] - [ -0.000000000000000, 0.115980270000000, 3.072807540000000 ] - # 14 (B) - [ 2.693822019999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.162457660000000, 0.030137780000000 ] - [ -0.000000000000000, -0.115980270000000, 3.072807540000000 ] - # 15 (B) - [ 2.621728459999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.733802640000000, 0.174055290000000 ] - [ -0.000000000000000, 0.139080620000000, 2.666784280000000 ] - # 16 (B) - [ 2.334043799999999, 0.066112800000000, 0.057160670000000 ] - [ 0.124327570000000, 2.704900520000000, 0.080001210000000 ] - [ 0.049968850000000, -0.051822880000000, 2.186625580000000 ] - # 17 (B) - [ 2.621728459999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.733802640000000, -0.174055290000000 ] - [ -0.000000000000000, -0.139080620000000, 2.666784280000000 ] - # 18 (B) - [ 2.334043799999999, -0.066112800000000, 0.057160670000000 ] - [ -0.124327570000000, 2.704900520000000, -0.080001210000000 ] - [ 0.049968850000000, 0.051822880000000, 2.186625580000000 ] - # 19 (B) - [ 2.334043799999999, -0.066112800000000, 0.057160670000000 ] - [ -0.124327570000000, 2.704900520000000, -0.080001210000000 ] - [ 0.049968850000000, 0.051822880000000, 2.186625580000000 ] - # 20 (B) - [ 2.654766920000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.706593880000000, 0.029567760000000 ] - [ -0.000000000000000, -0.174174050000000, 2.209531540000000 ] - # 21 (B) - [ 2.693822019999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.162457660000000, 0.030137780000000 ] - [ -0.000000000000000, -0.115980270000000, 3.072807540000000 ] - # 22 (B) - [ 2.334043799999999, -0.066112800000000, -0.057160670000000 ] - [ -0.124327570000000, 2.704900520000000, 0.080001210000000 ] - [ -0.049968850000000, -0.051822880000000, 2.186625580000000 ] - # 23 (B) - [ 2.654766920000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.706593880000000, -0.029567760000000 ] - [ -0.000000000000000, 0.174174050000000, 2.209531540000000 ] - # 24 (B) - [ 2.621728459999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.733802640000000, -0.174055290000000 ] - [ -0.000000000000000, -0.139080620000000, 2.666784280000000 ] - # 25 (B) - [ 2.334043799999999, 0.066112800000000, 0.057160670000000 ] - [ 0.124327570000000, 2.704900520000000, 0.080001210000000 ] - [ 0.049968850000000, -0.051822880000000, 2.186625580000000 ] - # 26 (B) - [ 2.621728459999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.733802640000000, 0.174055290000000 ] - [ -0.000000000000000, 0.139080620000000, 2.666784280000000 ] - # 27 (B) - [ 2.334043799999999, 0.066112800000000, -0.057160670000000 ] - [ 0.124327570000000, 2.704900520000000, -0.080001210000000 ] - [ -0.049968850000000, 0.051822880000000, 2.186625580000000 ] - # 28 (B) - [ 2.654766920000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.706593880000000, 0.029567760000000 ] - [ -0.000000000000000, -0.174174050000000, 2.209531540000000 ] - # 29 (B) - [ 2.654766920000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.706593880000000, -0.029567760000000 ] - [ -0.000000000000000, 0.174174050000000, 2.209531540000000 ] - # 30 (B) - [ 2.334043799999999, -0.066112800000000, -0.057160670000000 ] - [ -0.124327570000000, 2.704900520000000, 0.080001210000000 ] - [ -0.049968850000000, -0.051822880000000, 2.186625580000000 ] - # 31 (B) - [ 2.693822019999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.162457660000000, -0.030137780000000 ] - [ -0.000000000000000, 0.115980270000000, 3.072807540000000 ] - # 32 (B) - [ 2.334043799999999, 0.066112800000000, -0.057160670000000 ] - [ 0.124327570000000, 2.704900520000000, -0.080001210000000 ] - [ -0.049968850000000, 0.051822880000000, 2.186625580000000 ] - # 33 (O) - [ -1.967009130000001, 0.182341220000000, -0.255876970000000 ] - [ 0.187754570000000, -1.792159520000000, 0.115834200000000 ] - [ -0.314141950000000, 0.029334860000000, -1.997305240000000 ] - # 34 (O) - [ -2.345890830000001, 0.194396980000000, -0.013775720000000 ] - [ 0.310449080000000, -1.870087590000000, 0.058139620000000 ] - [ 0.042780440000000, 0.105022310000000, -1.500389190000000 ] - # 35 (O) - [ -2.079859670000000, 0.125438220000000, -0.557892390000000 ] - [ 0.113267190000000, -1.731826690000000, -0.550593310000000 ] - [ -0.576593730000000, -0.511433570000000, -2.042588030000000 ] - # 36 (O) - [ -1.967009130000001, -0.182341220000000, -0.255876970000000 ] - [ -0.187754570000000, -1.792159520000000, -0.115834200000000 ] - [ -0.314141950000000, -0.029334860000000, -1.997305240000000 ] - # 37 (O) - [ -1.815380480000000, -0.000000000000000, 0.379242220000000 ] - [ -0.000000000000000, -1.924033970000000, -0.000000000000000 ] - [ 0.356405080000000, 0.000000000000000, -2.279007019999999 ] - # 38 (O) - [ -2.079859670000000, 0.125438220000000, 0.557892390000000 ] - [ 0.113267190000000, -1.731826690000000, 0.550593310000000 ] - [ 0.576593730000000, 0.511433570000000, -2.042588030000000 ] - # 39 (O) - [ -1.967009130000001, 0.182341220000000, -0.255876970000000 ] - [ 0.187754570000000, -1.792159520000000, 0.115834200000000 ] - [ -0.314141950000000, 0.029334860000000, -1.997305240000000 ] - # 40 (O) - [ -2.161479460000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.109727120000000, 0.840331900000000 ] - [ -0.000000000000000, 0.882778860000000, -1.952890140000000 ] - # 41 (O) - [ -2.079859670000000, 0.125438220000000, -0.557892390000000 ] - [ 0.113267190000000, -1.731826690000000, -0.550593310000000 ] - [ -0.576593730000000, -0.511433570000000, -2.042588030000000 ] - # 42 (O) - [ -1.744241890000000, -0.014477980000000, 0.155592190000000 ] - [ -0.014776230000000, -2.537306290000000, 0.054417250000000 ] - [ 0.132047680000000, 0.054045830000000, -1.814152900000000 ] - # 43 (O) - [ -1.815380480000000, -0.000000000000000, 0.379242220000000 ] - [ -0.000000000000000, -1.924033970000000, -0.000000000000000 ] - [ 0.356405080000000, 0.000000000000000, -2.279007019999999 ] - # 44 (O) - [ -1.967009130000001, -0.182341220000000, 0.255876970000000 ] - [ -0.187754570000000, -1.792159520000000, 0.115834200000000 ] - [ 0.314141950000000, 0.029334860000000, -1.997305240000000 ] - # 45 (O) - [ -1.967009130000001, 0.182341220000000, 0.255876970000000 ] - [ 0.187754570000000, -1.792159520000000, -0.115834200000000 ] - [ 0.314141950000000, -0.029334860000000, -1.997305240000000 ] - # 46 (O) - [ -1.744241890000000, -0.014477980000000, 0.155592190000000 ] - [ -0.014776230000000, -2.537306290000000, 0.054417250000000 ] - [ 0.132047680000000, 0.054045830000000, -1.814152900000000 ] - # 47 (O) - [ -2.161479460000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.109727120000000, -0.840331900000000 ] - [ -0.000000000000000, -0.882778860000000, -1.952890140000000 ] - # 48 (O) - [ -1.799666390000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.835618160000000, -0.069410440000000 ] - [ -0.000000000000000, -0.244532360000000, -2.354626929999999 ] - # 49 (O) - [ -2.363144170000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.677628389999999, 0.453034970000000 ] - [ -0.000000000000000, 0.385001270000000, -1.182525540000000 ] - # 50 (O) - [ -1.967009130000001, -0.182341220000000, -0.255876970000000 ] - [ -0.187754570000000, -1.792159520000000, -0.115834200000000 ] - [ -0.314141950000000, -0.029334860000000, -1.997305240000000 ] - # 51 (O) - [ -2.345890830000001, -0.194396980000000, -0.013775720000000 ] - [ -0.310449080000000, -1.870087590000000, -0.058139620000000 ] - [ 0.042780440000000, -0.105022310000000, -1.500389190000000 ] - # 52 (O) - [ -2.345890830000001, 0.194396980000000, -0.013775720000000 ] - [ 0.310449080000000, -1.870087590000000, 0.058139620000000 ] - [ 0.042780440000000, 0.105022310000000, -1.500389190000000 ] - # 53 (O) - [ -1.815380480000000, -0.000000000000000, -0.379242220000000 ] - [ -0.000000000000000, -1.924033970000000, -0.000000000000000 ] - [ -0.356405080000000, 0.000000000000000, -2.279007019999999 ] - # 54 (O) - [ -1.815380480000000, -0.000000000000000, -0.379242220000000 ] - [ -0.000000000000000, -1.924033970000000, -0.000000000000000 ] - [ -0.356405080000000, 0.000000000000000, -2.279007019999999 ] - # 55 (O) - [ -2.345890830000001, -0.194396980000000, 0.013775720000000 ] - [ -0.310449080000000, -1.870087590000000, 0.058139620000000 ] - [ -0.042780440000000, 0.105022310000000, -1.500389190000000 ] - # 56 (O) - [ -2.079859670000000, -0.125438220000000, -0.557892390000000 ] - [ -0.113267190000000, -1.731826690000000, 0.550593310000000 ] - [ -0.576593730000000, 0.511433570000000, -2.042588030000000 ] - # 57 (O) - [ -2.079859670000000, -0.125438220000000, -0.557892390000000 ] - [ -0.113267190000000, -1.731826690000000, 0.550593310000000 ] - [ -0.576593730000000, 0.511433570000000, -2.042588030000000 ] - # 58 (O) - [ -1.744241890000000, 0.014477980000000, 0.155592190000000 ] - [ 0.014776230000000, -2.537306290000000, -0.054417250000000 ] - [ 0.132047680000000, -0.054045830000000, -1.814152900000000 ] - # 59 (O) - [ -2.161479460000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.109727120000000, 0.840331900000000 ] - [ -0.000000000000000, 0.882778860000000, -1.952890140000000 ] - # 60 (O) - [ -1.744241890000000, -0.014477980000000, -0.155592190000000 ] - [ -0.014776230000000, -2.537306290000000, -0.054417250000000 ] - [ -0.132047680000000, -0.054045830000000, -1.814152900000000 ] - # 61 (O) - [ -1.799666390000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.835618160000000, 0.069410440000000 ] - [ -0.000000000000000, 0.244532360000000, -2.354626929999999 ] - # 62 (O) - [ -1.744241890000000, 0.014477980000000, -0.155592190000000 ] - [ 0.014776230000000, -2.537306290000000, 0.054417250000000 ] - [ -0.132047680000000, 0.054045830000000, -1.814152900000000 ] - # 63 (O) - [ -1.967009130000001, 0.182341220000000, 0.255876970000000 ] - [ 0.187754570000000, -1.792159520000000, -0.115834200000000 ] - [ 0.314141950000000, -0.029334860000000, -1.997305240000000 ] - # 64 (O) - [ -2.345890830000001, -0.194396980000000, 0.013775720000000 ] - [ -0.310449080000000, -1.870087590000000, 0.058139620000000 ] - [ -0.042780440000000, 0.105022310000000, -1.500389190000000 ] - # 65 (O) - [ -1.799666390000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.835618160000000, 0.069410440000000 ] - [ -0.000000000000000, 0.244532360000000, -2.354626929999999 ] - # 66 (O) - [ -2.079859670000000, -0.125438220000000, 0.557892390000000 ] - [ -0.113267190000000, -1.731826690000000, -0.550593310000000 ] - [ 0.576593730000000, -0.511433570000000, -2.042588030000000 ] - # 67 (O) - [ -2.363144170000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.677628389999999, -0.453034970000000 ] - [ -0.000000000000000, -0.385001270000000, -1.182525540000000 ] - # 68 (O) - [ -1.744241890000000, 0.014477980000000, 0.155592190000000 ] - [ 0.014776230000000, -2.537306290000000, -0.054417250000000 ] - [ 0.132047680000000, -0.054045830000000, -1.814152900000000 ] - # 69 (O) - [ -1.744241890000000, -0.014477980000000, -0.155592190000000 ] - [ -0.014776230000000, -2.537306290000000, -0.054417250000000 ] - [ -0.132047680000000, -0.054045830000000, -1.814152900000000 ] - # 70 (O) - [ -2.345890830000001, 0.194396980000000, 0.013775720000000 ] - [ 0.310449080000000, -1.870087590000000, -0.058139620000000 ] - [ -0.042780440000000, -0.105022310000000, -1.500389190000000 ] - # 71 (O) - [ -2.079859670000000, -0.125438220000000, 0.557892390000000 ] - [ -0.113267190000000, -1.731826690000000, -0.550593310000000 ] - [ 0.576593730000000, -0.511433570000000, -2.042588030000000 ] - # 72 (O) - [ -1.744241890000000, 0.014477980000000, -0.155592190000000 ] - [ 0.014776230000000, -2.537306290000000, 0.054417250000000 ] - [ -0.132047680000000, 0.054045830000000, -1.814152900000000 ] - # 73 (O) - [ -2.079859670000000, 0.125438220000000, 0.557892390000000 ] - [ 0.113267190000000, -1.731826690000000, 0.550593310000000 ] - [ 0.576593730000000, 0.511433570000000, -2.042588030000000 ] - # 74 (O) - [ -1.967009130000001, -0.182341220000000, 0.255876970000000 ] - [ -0.187754570000000, -1.792159520000000, 0.115834200000000 ] - [ 0.314141950000000, 0.029334860000000, -1.997305240000000 ] - # 75 (O) - [ -2.345890830000001, -0.194396980000000, -0.013775720000000 ] - [ -0.310449080000000, -1.870087590000000, -0.058139620000000 ] - [ 0.042780440000000, -0.105022310000000, -1.500389190000000 ] - # 76 (O) - [ -2.363144170000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.677628389999999, -0.453034970000000 ] - [ -0.000000000000000, -0.385001270000000, -1.182525540000000 ] - # 77 (O) - [ -2.161479460000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.109727120000000, -0.840331900000000 ] - [ -0.000000000000000, -0.882778860000000, -1.952890140000000 ] - # 78 (O) - [ -2.345890830000001, 0.194396980000000, 0.013775720000000 ] - [ 0.310449080000000, -1.870087590000000, -0.058139620000000 ] - [ -0.042780440000000, -0.105022310000000, -1.500389190000000 ] - # 79 (O) - [ -2.363144170000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.677628389999999, 0.453034970000000 ] - [ -0.000000000000000, 0.385001270000000, -1.182525540000000 ] - # 80 (O) - [ -1.799666390000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.835618160000000, -0.069410440000000 ] - [ -0.000000000000000, -0.244532360000000, -2.354626929999999 ] dielectric_constant: - [ 3.684053079999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.677256669999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.488133270000000 ] 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: 5.93076717 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: 6.87157912 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: 3.24519262 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: 6.78829012 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: 8.91354775 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: 3.82293387 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: 4.81682512 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: 3.80847148 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: 3.46008598 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: 6.53941962 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: 5.11780074 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: 5.04343546 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: 5.14284808 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: 15 pair_distance: 3.35343502 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: 16 pair_distance: 6.13320971 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: 17 pair_distance: 5.14493679 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: 18 pair_distance: 5.96492455 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 19 pair_distance: 5.22043363 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: [ 193, 194, 195, 196, 197, 198 ] - atom: 20 pair_distance: 4.81947363 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: [ 199, 200, 201, 202, 203, 204 ] - atom: 21 pair_distance: 7.50721659 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: [ 205, 206, 207, 208, 209, 210 ] - atom: 22 pair_distance: 3.01561272 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: [ 211, 212, 213, 214, 215, 216 ] - atom: 23 pair_distance: 7.41797383 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: [ 217, 218, 219, 220, 221, 222 ] - atom: 24 pair_distance: 6.67098279 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: [ 223, 224, 225, 226, 227, 228 ] - atom: 25 pair_distance: 5.19160047 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: [ 229, 230, 231, 232, 233, 234 ] - atom: 26 pair_distance: 6.30297491 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 ] - 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