# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/46df486f-6d9b-45d8-b6d9-dd975a85cbcc/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 Al(HO)3 / Pbca (61) / materials id 625739](https://mdr.nims.go.jp/datasets/98bff509-7232-4a4c-bcf3-349839d0615f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.002580850000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: H # 41 coordinates: [ 0.166241626128684, 0.106538440551649, 0.045601469357292 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.666241626128684, 0.106538440551649, 0.045601469357292 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.333758373871316, 0.893461559448351, 0.954398530642708 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.833758373871316, 0.893461559448351, 0.954398530642708 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.083758373871316, 0.893461559448351, 0.545601469357292 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.583758373871316, 0.893461559448351, 0.545601469357292 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.416241626128684, 0.106538440551649, 0.454398530642708 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.916241626128684, 0.106538440551649, 0.454398530642708 ] mass: 1.007940 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.084690445513304, 0.195377164370027, 0.306211964540514 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.584690445513304, 0.195377164370027, 0.306211964540514 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.415309554486696, 0.804622835629973, 0.693788035459486 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.915309554486696, 0.804622835629973, 0.693788035459486 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.165309554486696, 0.804622835629973, 0.806211964540514 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.665309554486696, 0.804622835629973, 0.806211964540514 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.334690445513304, 0.195377164370027, 0.193788035459486 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.834690445513304, 0.195377164370027, 0.193788035459486 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.168697409648794, 0.802355656956078, 0.112273408563272 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.668697409648794, 0.802355656956078, 0.112273408563272 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.331302590351206, 0.197644343043922, 0.887726591436728 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.831302590351206, 0.197644343043922, 0.887726591436728 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.081302590351206, 0.197644343043922, 0.612273408563272 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.581302590351206, 0.197644343043922, 0.612273408563272 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.418697409648794, 0.802355656956078, 0.387726591436728 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.918697409648794, 0.802355656956078, 0.387726591436728 ] mass: 1.007940 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.319329703474602, 0.386284667868528, 0.980161209839078 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.819329703474603, 0.386284667868528, 0.980161209839078 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.180670296525398, 0.613715332131472, 0.019838790160922 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.680670296525397, 0.613715332131472, 0.019838790160922 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.430670296525398, 0.613715332131472, 0.480161209839078 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.930670296525397, 0.613715332131472, 0.480161209839078 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.069329703474603, 0.386284667868528, 0.519838790160922 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.569329703474603, 0.386284667868528, 0.519838790160922 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.068407203187531, 0.409688110735895, 0.830651088896786 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.568407203187530, 0.409688110735895, 0.830651088896786 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.431592796812469, 0.590311889264105, 0.169348911103214 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.931592796812470, 0.590311889264105, 0.169348911103214 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.181592796812470, 0.590311889264105, 0.330651088896786 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.681592796812470, 0.590311889264105, 0.330651088896786 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.318407203187531, 0.409688110735895, 0.669348911103214 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.818407203187530, 0.409688110735895, 0.669348911103214 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.116720039663660, 0.364596112905297, 0.196708809162805 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.616720039663661, 0.364596112905297, 0.196708809162805 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.383279960336339, 0.635403887094703, 0.803291190837195 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.883279960336339, 0.635403887094703, 0.803291190837195 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.133279960336339, 0.635403887094703, 0.696708809162805 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.633279960336339, 0.635403887094703, 0.696708809162805 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.366720039663661, 0.364596112905297, 0.303291190837195 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.866720039663661, 0.364596112905297, 0.303291190837195 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.069329703474603, 0.113715332131472, 0.019838790160922 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.569329703474603, 0.113715332131472, 0.019838790160922 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.430670296525398, 0.886284667868528, 0.980161209839078 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.930670296525397, 0.886284667868528, 0.980161209839078 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.180670296525398, 0.886284667868528, 0.519838790160922 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.680670296525397, 0.886284667868528, 0.519838790160922 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.319329703474602, 0.113715332131472, 0.480161209839078 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.819329703474603, 0.113715332131472, 0.480161209839078 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.068407203187531, 0.090311889264105, 0.330651088896786 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.568407203187530, 0.090311889264105, 0.330651088896786 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.431592796812469, 0.909688110735895, 0.669348911103214 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.931592796812470, 0.909688110735895, 0.669348911103214 ] mass: 15.999400 reduced_to: 99 - symbol: O # 101 coordinates: [ 0.181592796812470, 0.909688110735895, 0.830651088896786 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.681592796812470, 0.909688110735895, 0.830651088896786 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.318407203187531, 0.090311889264105, 0.169348911103214 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.818407203187530, 0.090311889264105, 0.169348911103214 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.133279960336339, 0.864596112905297, 0.196708809162805 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.633279960336339, 0.864596112905297, 0.196708809162805 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.366720039663661, 0.135403887094703, 0.803291190837195 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.866720039663661, 0.135403887094703, 0.803291190837195 ] mass: 15.999400 reduced_to: 107 - symbol: O # 109 coordinates: [ 0.116720039663660, 0.135403887094703, 0.696708809162805 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.616720039663661, 0.135403887094703, 0.696708809162805 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.383279960336339, 0.864596112905297, 0.303291190837195 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.883279960336339, 0.864596112905297, 0.303291190837195 ] mass: 15.999400 reduced_to: 111nac: born_effective_charge: - # 1 (Al) - [ 2.969266120000000, -0.015599460000000, -0.024105880000000 ] - [ -0.003182160000000, 2.701686341428571, 0.076837510000000 ] - [ -0.006090440000000, -0.016306890000000, 2.887047628571429 ] - # 2 (Al) - [ 2.969266120000000, -0.015599460000000, -0.024105880000000 ] - [ -0.003182160000000, 2.701686341428571, 0.076837510000000 ] - [ -0.006090440000000, -0.016306890000000, 2.887047628571429 ] - # 3 (Al) - [ 2.969266120000000, -0.015599460000000, 0.024105880000000 ] - [ -0.003182160000000, 2.701686341428571, -0.076837510000000 ] - [ 0.006090440000000, 0.016306890000000, 2.887047628571429 ] - # 4 (Al) - [ 2.969266120000000, -0.015599460000000, 0.024105880000000 ] - [ -0.003182160000000, 2.701686341428571, -0.076837510000000 ] - [ 0.006090440000000, 0.016306890000000, 2.887047628571429 ] - # 5 (Al) - [ 2.969266120000000, 0.015599460000000, -0.024105880000000 ] - [ 0.003182160000000, 2.701686341428571, -0.076837510000000 ] - [ -0.006090440000000, 0.016306890000000, 2.887047628571429 ] - # 6 (Al) - [ 2.969266120000000, 0.015599460000000, -0.024105880000000 ] - [ 0.003182160000000, 2.701686341428571, -0.076837510000000 ] - [ -0.006090440000000, 0.016306890000000, 2.887047628571429 ] - # 7 (Al) - [ 2.969266120000000, 0.015599460000000, 0.024105880000000 ] - [ 0.003182160000000, 2.701686341428571, 0.076837510000000 ] - [ 0.006090440000000, -0.016306890000000, 2.887047628571429 ] - # 8 (Al) - [ 2.969266120000000, 0.015599460000000, 0.024105880000000 ] - [ 0.003182160000000, 2.701686341428571, 0.076837510000000 ] - [ 0.006090440000000, -0.016306890000000, 2.887047628571429 ] - # 9 (H) - [ 0.842762380000000, 0.021161720000000, -0.236684970000000 ] - [ 0.027915940000000, 0.393278961428571, -0.016520410000000 ] - [ -0.274735110000000, -0.007764900000000, 0.544624928571428 ] - # 10 (H) - [ 0.842762380000000, 0.021161720000000, -0.236684970000000 ] - [ 0.027915940000000, 0.393278961428571, -0.016520410000000 ] - [ -0.274735110000000, -0.007764900000000, 0.544624928571428 ] - # 11 (H) - [ 0.842762380000000, 0.021161720000000, 0.236684970000000 ] - [ 0.027915940000000, 0.393278961428571, 0.016520410000000 ] - [ 0.274735110000000, 0.007764900000000, 0.544624928571428 ] - # 12 (H) - [ 0.842762380000000, 0.021161720000000, 0.236684970000000 ] - [ 0.027915940000000, 0.393278961428571, 0.016520410000000 ] - [ 0.274735110000000, 0.007764900000000, 0.544624928571428 ] - # 13 (H) - [ 0.381739050000000, -0.090657690000000, -0.063534940000000 ] - [ -0.088058810000000, 0.954932901428571, 0.189205690000000 ] - [ -0.067094080000000, 0.187165590000000, 0.491901628571428 ] - # 14 (H) - [ 0.381739050000000, -0.090657690000000, -0.063534940000000 ] - [ -0.088058810000000, 0.954932901428571, 0.189205690000000 ] - [ -0.067094080000000, 0.187165590000000, 0.491901628571428 ] - # 15 (H) - [ 0.381739050000000, -0.090657690000000, 0.063534940000000 ] - [ -0.088058810000000, 0.954932901428571, -0.189205690000000 ] - [ 0.067094080000000, -0.187165590000000, 0.491901628571428 ] - # 16 (H) - [ 0.381739050000000, -0.090657690000000, 0.063534940000000 ] - [ -0.088058810000000, 0.954932901428571, -0.189205690000000 ] - [ 0.067094080000000, -0.187165590000000, 0.491901628571428 ] - # 17 (H) - [ 0.374257560000000, 0.046019220000000, 0.031030430000000 ] - [ 0.079434330000000, 0.861582421428571, 0.231373980000000 ] - [ 0.060163820000000, 0.199376730000000, 0.592580128571428 ] - # 18 (H) - [ 0.374257560000000, 0.046019220000000, 0.031030430000000 ] - [ 0.079434330000000, 0.861582421428571, 0.231373980000000 ] - [ 0.060163820000000, 0.199376730000000, 0.592580128571428 ] - # 19 (H) - [ 0.374257560000000, 0.046019220000000, -0.031030430000000 ] - [ 0.079434330000000, 0.861582421428571, -0.231373980000000 ] - [ -0.060163820000000, -0.199376730000000, 0.592580128571428 ] - # 20 (H) - [ 0.374257560000000, 0.046019220000000, -0.031030430000000 ] - [ 0.079434330000000, 0.861582421428571, -0.231373980000000 ] - [ -0.060163820000000, -0.199376730000000, 0.592580128571428 ] - # 21 (H) - [ 0.842762380000000, -0.021161720000000, 0.236684970000000 ] - [ -0.027915940000000, 0.393278961428571, -0.016520410000000 ] - [ 0.274735110000000, -0.007764900000000, 0.544624928571428 ] - # 22 (H) - [ 0.842762380000000, -0.021161720000000, 0.236684970000000 ] - [ -0.027915940000000, 0.393278961428571, -0.016520410000000 ] - [ 0.274735110000000, -0.007764900000000, 0.544624928571428 ] - # 23 (H) - [ 0.842762380000000, -0.021161720000000, -0.236684970000000 ] - [ -0.027915940000000, 0.393278961428571, 0.016520410000000 ] - [ -0.274735110000000, 0.007764900000000, 0.544624928571428 ] - # 24 (H) - [ 0.842762380000000, -0.021161720000000, -0.236684970000000 ] - [ -0.027915940000000, 0.393278961428571, 0.016520410000000 ] - [ -0.274735110000000, 0.007764900000000, 0.544624928571428 ] - # 25 (H) - [ 0.381739050000000, 0.090657690000000, -0.063534940000000 ] - [ 0.088058810000000, 0.954932901428571, -0.189205690000000 ] - [ -0.067094080000000, -0.187165590000000, 0.491901628571428 ] - # 26 (H) - [ 0.381739050000000, 0.090657690000000, -0.063534940000000 ] - [ 0.088058810000000, 0.954932901428571, -0.189205690000000 ] - [ -0.067094080000000, -0.187165590000000, 0.491901628571428 ] - # 27 (H) - [ 0.381739050000000, 0.090657690000000, 0.063534940000000 ] - [ 0.088058810000000, 0.954932901428571, 0.189205690000000 ] - [ 0.067094080000000, 0.187165590000000, 0.491901628571428 ] - # 28 (H) - [ 0.381739050000000, 0.090657690000000, 0.063534940000000 ] - [ 0.088058810000000, 0.954932901428571, 0.189205690000000 ] - [ 0.067094080000000, 0.187165590000000, 0.491901628571428 ] - # 29 (H) - [ 0.374257560000000, -0.046019220000000, -0.031030430000000 ] - [ -0.079434330000000, 0.861582421428571, 0.231373980000000 ] - [ -0.060163820000000, 0.199376730000000, 0.592580128571428 ] - # 30 (H) - [ 0.374257560000000, -0.046019220000000, -0.031030430000000 ] - [ -0.079434330000000, 0.861582421428571, 0.231373980000000 ] - [ -0.060163820000000, 0.199376730000000, 0.592580128571428 ] - # 31 (H) - [ 0.374257560000000, -0.046019220000000, 0.031030430000000 ] - [ -0.079434330000000, 0.861582421428571, -0.231373980000000 ] - [ 0.060163820000000, -0.199376730000000, 0.592580128571428 ] - # 32 (H) - [ 0.374257560000000, -0.046019220000000, 0.031030430000000 ] - [ -0.079434330000000, 0.861582421428571, -0.231373980000000 ] - [ 0.060163820000000, -0.199376730000000, 0.592580128571428 ] - # 33 (O) - [ -1.453472100000000, 0.221960680000000, 0.105249090000000 ] - [ 0.172993300000000, -1.499712358571429, -0.062112660000000 ] - [ 0.172852120000000, -0.126477950000000, -1.689917891428572 ] - # 34 (O) - [ -1.453472100000000, 0.221960680000000, 0.105249090000000 ] - [ 0.172993300000000, -1.499712358571429, -0.062112660000000 ] - [ 0.172852120000000, -0.126477950000000, -1.689917891428572 ] - # 35 (O) - [ -1.453472100000000, 0.221960680000000, -0.105249090000000 ] - [ 0.172993300000000, -1.499712358571429, 0.062112660000000 ] - [ -0.172852120000000, 0.126477950000000, -1.689917891428572 ] - # 36 (O) - [ -1.453472100000000, 0.221960680000000, -0.105249090000000 ] - [ 0.172993300000000, -1.499712358571429, 0.062112660000000 ] - [ -0.172852120000000, 0.126477950000000, -1.689917891428572 ] - # 37 (O) - [ -1.679887470000000, -0.056431760000000, 0.040514580000000 ] - [ -0.071624560000000, -1.587992478571429, 0.098437910000000 ] - [ -0.022269570000000, -0.000158380000000, -1.410371631428572 ] - # 38 (O) - [ -1.679887470000000, -0.056431760000000, 0.040514580000000 ] - [ -0.071624560000000, -1.587992478571429, 0.098437910000000 ] - [ -0.022269570000000, -0.000158380000000, -1.410371631428572 ] - # 39 (O) - [ -1.679887470000000, -0.056431760000000, -0.040514580000000 ] - [ -0.071624560000000, -1.587992478571429, -0.098437910000000 ] - [ 0.022269570000000, 0.000158380000000, -1.410371631428572 ] - # 40 (O) - [ -1.679887470000000, -0.056431760000000, -0.040514580000000 ] - [ -0.071624560000000, -1.587992478571429, -0.098437910000000 ] - [ 0.022269570000000, 0.000158380000000, -1.410371631428572 ] - # 41 (O) - [ -1.434665539999999, -0.148331350000000, 0.177097060000000 ] - [ -0.207401350000000, -1.823775788571429, -0.114175540000000 ] - [ 0.141909850000000, -0.114829860000000, -1.415864791428572 ] - # 42 (O) - [ -1.434665539999999, -0.148331350000000, 0.177097060000000 ] - [ -0.207401350000000, -1.823775788571429, -0.114175540000000 ] - [ 0.141909850000000, -0.114829860000000, -1.415864791428572 ] - # 43 (O) - [ -1.434665539999999, -0.148331350000000, -0.177097060000000 ] - [ -0.207401350000000, -1.823775788571429, 0.114175540000000 ] - [ -0.141909850000000, 0.114829860000000, -1.415864791428572 ] - # 44 (O) - [ -1.434665539999999, -0.148331350000000, -0.177097060000000 ] - [ -0.207401350000000, -1.823775788571429, 0.114175540000000 ] - [ -0.141909850000000, 0.114829860000000, -1.415864791428572 ] - # 45 (O) - [ -1.453472100000000, -0.221960680000000, -0.105249090000000 ] - [ -0.172993300000000, -1.499712358571429, -0.062112660000000 ] - [ -0.172852120000000, -0.126477950000000, -1.689917891428572 ] - # 46 (O) - [ -1.453472100000000, -0.221960680000000, -0.105249090000000 ] - [ -0.172993300000000, -1.499712358571429, -0.062112660000000 ] - [ -0.172852120000000, -0.126477950000000, -1.689917891428572 ] - # 47 (O) - [ -1.453472100000000, -0.221960680000000, 0.105249090000000 ] - [ -0.172993300000000, -1.499712358571429, 0.062112660000000 ] - [ 0.172852120000000, 0.126477950000000, -1.689917891428572 ] - # 48 (O) - [ -1.453472100000000, -0.221960680000000, 0.105249090000000 ] - [ -0.172993300000000, -1.499712358571429, 0.062112660000000 ] - [ 0.172852120000000, 0.126477950000000, -1.689917891428572 ] - # 49 (O) - [ -1.679887470000000, 0.056431760000000, 0.040514580000000 ] - [ 0.071624560000000, -1.587992478571429, -0.098437910000000 ] - [ -0.022269570000000, 0.000158380000000, -1.410371631428572 ] - # 50 (O) - [ -1.679887470000000, 0.056431760000000, 0.040514580000000 ] - [ 0.071624560000000, -1.587992478571429, -0.098437910000000 ] - [ -0.022269570000000, 0.000158380000000, -1.410371631428572 ] - # 51 (O) - [ -1.679887470000000, 0.056431760000000, -0.040514580000000 ] - [ 0.071624560000000, -1.587992478571429, 0.098437910000000 ] - [ 0.022269570000000, -0.000158380000000, -1.410371631428572 ] - # 52 (O) - [ -1.679887470000000, 0.056431760000000, -0.040514580000000 ] - [ 0.071624560000000, -1.587992478571429, 0.098437910000000 ] - [ 0.022269570000000, -0.000158380000000, -1.410371631428572 ] - # 53 (O) - [ -1.434665539999999, 0.148331350000000, -0.177097060000000 ] - [ 0.207401350000000, -1.823775788571429, -0.114175540000000 ] - [ -0.141909850000000, -0.114829860000000, -1.415864791428572 ] - # 54 (O) - [ -1.434665539999999, 0.148331350000000, -0.177097060000000 ] - [ 0.207401350000000, -1.823775788571429, -0.114175540000000 ] - [ -0.141909850000000, -0.114829860000000, -1.415864791428572 ] - # 55 (O) - [ -1.434665539999999, 0.148331350000000, 0.177097060000000 ] - [ 0.207401350000000, -1.823775788571429, 0.114175540000000 ] - [ 0.141909850000000, 0.114829860000000, -1.415864791428572 ] - # 56 (O) - [ -1.434665539999999, 0.148331350000000, 0.177097060000000 ] - [ 0.207401350000000, -1.823775788571429, 0.114175540000000 ] - [ 0.141909850000000, 0.114829860000000, -1.415864791428572 ] dielectric_constant: - [ 2.773647690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.861026460000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.778311440000000 ] 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 2 pair_distance: 5.00258085 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64, 65, 66 ] - atom: 5 pair_distance: 4.83391791 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 6 pair_distance: 5.18877789 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 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 9 pair_distance: 6.06527898 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: 10 pair_distance: 7.86215137 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: 11 pair_distance: 6.67114373 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: 12 pair_distance: 4.79947885 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: 13 pair_distance: 5.03494914 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 175, 176, 177, 178, 179, 180 ] - atom: 24 pair_distance: 2.38891407 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: 25 pair_distance: 4.58618750 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: 26 pair_distance: 2.50268200 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: 27 pair_distance: 4.43691698 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: 28 pair_distance: 6.16543466 displacements: - 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[ -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: 31 pair_distance: 2.44193199 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: 32 pair_distance: 4.02730039 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 253, 254, 255, 256, 257, 258 ] - atom: 37 pair_distance: 3.57407308 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: [ 259, 260, 261, 262, 263, 264 ] - atom: 38 pair_distance: 2.53252262 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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atom: 7 pair_distance: 1.93297832 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: [ 16207, 16208, 16209, 16210, 16211, 16212 ] - atom: 8 pair_distance: 4.47702626 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: [ 16213, 16214, 16215, 16216, 16217, 16218 ] - atom: 9 pair_distance: 4.31999663 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: [ 16219, 16220, 16221, 16222, 16223, 16224 ] - atom: 10 pair_distance: 5.23266922 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: [ 16225, 16226, 16227, 16228, 16229, 16230 ] - atom: 11 pair_distance: 4.69358328 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: [ 16231, 16232, 16233, 16234, 16235, 16236 ] - atom: 12 pair_distance: 4.10705752 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: [ 16237, 16238, 16239, 16240, 16241, 16242 ] - atom: 13 pair_distance: 4.36377655 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: [ 16243, 16244, 16245, 16246, 16247, 16248 ] - atom: 14 pair_distance: 6.23751219 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: [ 16249, 16250, 16251, 16252, 16253, 16254 ] - atom: 15 pair_distance: 4.86043581 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: [ 16255, 16256, 16257, 16258, 16259, 16260 ] - atom: 16 pair_distance: 6.31911348 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: [ 16261, 16262, 16263, 16264, 16265, 16266 ] - atom: 17 pair_distance: 0.99700083 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: [ 16267, 16268, 16269, 16270, 16271, 16272 ] - atom: 18 pair_distance: 4.03963196 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: [ 16273, 16274, 16275, 16276, 16277, 16278 ] - atom: 19 pair_distance: 3.14654078 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: [ 16279, 16280, 16281, 16282, 16283, 16284 ] - atom: 20 pair_distance: 3.36824521 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: [ 16285, 16286, 16287, 16288, 16289, 16290 ] - atom: 21 pair_distance: 4.56562579 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: [ 16291, 16292, 16293, 16294, 16295, 16296 ] - atom: 22 pair_distance: 6.66531298 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: [ 16297, 16298, 16299, 16300, 16301, 16302 ] - atom: 23 pair_distance: 4.05651729 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: [ 16303, 16304, 16305, 16306, 16307, 16308 ] - atom: 24 pair_distance: 5.11434570 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: [ 16309, 16310, 16311, 16312, 16313, 16314 ] - atom: 25 pair_distance: 2.88525623 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: [ 16315, 16316, 16317, 16318, 16319, 16320 ] - atom: 26 pair_distance: 3.14044008 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: [ 16321, 16322, 16323, 16324, 16325, 16326 ] - atom: 27 pair_distance: 3.50129597 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: [ 16327, 16328, 16329, 16330, 16331, 16332 ] - atom: 28 pair_distance: 5.26089275 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: [ 16333, 16334, 16335, 16336, 16337, 16338 ] - atom: 29 pair_distance: 4.27122423 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: [ 16339, 16340, 16341, 16342, 16343, 16344 ] - atom: 30 pair_distance: 5.27742858 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: [ 16345, 16346, 16347, 16348, 16349, 16350 ] - atom: 31 pair_distance: 2.58891800 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: [ 16351, 16352, 16353, 16354, 16355, 16356 ] - atom: 32 pair_distance: 5.49460201 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: [ 16357, 16358, 16359, 16360, 16361, 16362 ] - atom: 33 pair_distance: 2.74949883 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: [ 16363, 16364, 16365, 16366, 16367, 16368 ] - atom: 34 pair_distance: 2.95943725 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: [ 16369, 16370, 16371, 16372, 16373, 16374 ] - atom: 35 pair_distance: 3.10991187 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: [ 16375, 16376, 16377, 16378, 16379, 16380 ] - atom: 36 pair_distance: 4.97497092 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: [ 16381, 16382, 16383, 16384, 16385, 16386 ] - atom: 37 pair_distance: 4.51943148 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: [ 16387, 16388, 16389, 16390, 16391, 16392 ] - atom: 38 pair_distance: 5.51110627 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: [ 16393, 16394, 16395, 16396, 16397, 16398 ] - atom: 39 pair_distance: 3.60638231 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: [ 16399, 16400, 16401, 16402, 16403, 16404 ] - atom: 40 pair_distance: 6.06904305 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: [ 16405, 16406, 16407, 16408, 16409, 16410 ] - atom: 41 pair_distance: 3.02656675 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: [ 16411, 16412, 16413, 16414, 16415, 16416 ] - atom: 42 pair_distance: 4.34296048 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: [ 16417, 16418, 16419, 16420, 16421, 16422 ] - atom: 43 pair_distance: 4.49725849 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: [ 16423, 16424, 16425, 16426, 16427, 16428 ] - atom: 44 pair_distance: 6.61866997 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: [ 16429, 16430, 16431, 16432, 16433, 16434 ] - atom: 45 pair_distance: 6.30991894 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: [ 16435, 16436, 16437, 16438, 16439, 16440 ] - atom: 46 pair_distance: 6.42335068 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: [ 16441, 16442, 16443, 16444, 16445, 16446 ] - atom: 47 pair_distance: 4.92267687 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: [ 16447, 16448, 16449, 16450, 16451, 16452 ] - atom: 48 pair_distance: 6.28946446 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: [ 16453, 16454, 16455, 16456, 16457, 16458 ] - 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