# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/29cb0a91-8c5a-47f6-9232-3d8027bacb5e/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 K6Sn3As5 / Pmmn (59) / materials id 28728](https://mdr.nims.go.jp/datasets/1dfc2321-2e7b-4441-b0b1-0ce620b0e3f6) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"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: - 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symbol: K # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583942193912881 ] mass: 39.098300 reduced_to: 47 - symbol: As # 49 coordinates: [ 0.000000000000000, 0.727964097989052, 0.089959465815373 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.500000000000000, 0.727964097989052, 0.089959465815373 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.250000000000000, 0.227964097989052, 0.910040534184627 ] mass: 74.921600 reduced_to: 51 - symbol: As # 52 coordinates: [ 0.750000000000000, 0.227964097989052, 0.910040534184627 ] mass: 74.921600 reduced_to: 51 - symbol: As # 53 coordinates: [ 0.000000000000000, 0.272035902010948, 0.089959465815373 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.500000000000000, 0.272035902010948, 0.089959465815373 ] mass: 74.921600 reduced_to: 53 - symbol: As # 55 coordinates: [ 0.346106037284773, 0.854670355255954, 0.589993146491552 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.846106037284773, 0.854670355255954, 0.589993146491552 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.250000000000000, 0.772035902010948, 0.910040534184627 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.750000000000000, 0.772035902010948, 0.910040534184627 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.096106037284773, 0.645329644744046, 0.410006853508448 ] mass: 74.921600 reduced_to: 59 - symbol: As # 60 coordinates: [ 0.596106037284773, 0.645329644744046, 0.410006853508448 ] mass: 74.921600 reduced_to: 59 - symbol: As # 61 coordinates: [ 0.153893962715227, 0.145329644744046, 0.589993146491552 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.653893962715227, 0.145329644744046, 0.589993146491552 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.403893962715227, 0.354670355255953, 0.410006853508448 ] mass: 74.921600 reduced_to: 63 - symbol: As # 64 coordinates: [ 0.903893962715227, 0.354670355255953, 0.410006853508448 ] mass: 74.921600 reduced_to: 63 - symbol: As # 65 coordinates: [ 0.403893962715227, 0.645329644744046, 0.410006853508448 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.903893962715227, 0.645329644744046, 0.410006853508448 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.153893962715227, 0.854670355255954, 0.589993146491552 ] mass: 74.921600 reduced_to: 67 - symbol: As # 68 coordinates: [ 0.653893962715227, 0.854670355255954, 0.589993146491552 ] mass: 74.921600 reduced_to: 67 - symbol: As # 69 coordinates: [ 0.096106037284773, 0.354670355255953, 0.410006853508448 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.596106037284773, 0.354670355255953, 0.410006853508448 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.346106037284773, 0.145329644744046, 0.589993146491552 ] mass: 74.921600 reduced_to: 71 - symbol: As # 72 coordinates: [ 0.846106037284773, 0.145329644744046, 0.589993146491552 ] mass: 74.921600 reduced_to: 71 - symbol: As # 73 coordinates: [ 0.340792691084199, 0.000000000000000, 0.096951840649097 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.840792691084199, 0.000000000000000, 0.096951840649097 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.090792691084199, 0.500000000000000, 0.903048159350903 ] mass: 74.921600 reduced_to: 75 - symbol: As # 76 coordinates: [ 0.590792691084199, 0.500000000000000, 0.903048159350903 ] mass: 74.921600 reduced_to: 75 - symbol: As # 77 coordinates: [ 0.159207308915801, 0.000000000000000, 0.096951840649097 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.659207308915801, 0.000000000000000, 0.096951840649097 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.409207308915801, 0.500000000000000, 0.903048159350903 ] mass: 74.921600 reduced_to: 79 - symbol: As # 80 coordinates: [ 0.909207308915801, 0.500000000000000, 0.903048159350903 ] mass: 74.921600 reduced_to: 79 - symbol: As # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781461098889750 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.781461098889750 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.218538901110250 ] mass: 74.921600 reduced_to: 83 - symbol: As # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.218538901110250 ] mass: 74.921600 reduced_to: 83 - symbol: As # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.422723298125559 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.422723298125559 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.577276701874441 ] mass: 74.921600 reduced_to: 87 - symbol: As # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.577276701874441 ] mass: 74.921600 reduced_to: 87 - symbol: Sn # 89 coordinates: [ 0.250000000000000, 0.897274339307824, 0.732000508778792 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 90 coordinates: [ 0.750000000000000, 0.897274339307824, 0.732000508778792 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 91 coordinates: [ 0.000000000000000, 0.602725660692176, 0.267999491221208 ] mass: 118.710000 reduced_to: 91 - symbol: Sn # 92 coordinates: [ 0.500000000000000, 0.602725660692176, 0.267999491221208 ] mass: 118.710000 reduced_to: 91 - symbol: Sn # 93 coordinates: [ 0.250000000000000, 0.102725660692176, 0.732000508778792 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 94 coordinates: [ 0.750000000000000, 0.102725660692176, 0.732000508778792 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 95 coordinates: [ 0.000000000000000, 0.397274339307824, 0.267999491221208 ] mass: 118.710000 reduced_to: 95 - symbol: Sn # 96 coordinates: [ 0.500000000000000, 0.397274339307824, 0.267999491221208 ] mass: 118.710000 reduced_to: 95 - symbol: Sn # 97 coordinates: [ 0.250000000000000, 0.873720812358985, 0.118805564281549 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.750000000000000, 0.873720812358985, 0.118805564281549 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.000000000000000, 0.626279187641015, 0.881194435718451 ] mass: 118.710000 reduced_to: 99 - symbol: Sn # 100 coordinates: [ 0.500000000000000, 0.626279187641015, 0.881194435718451 ] mass: 118.710000 reduced_to: 99 - symbol: Sn # 101 coordinates: [ 0.250000000000000, 0.126279187641015, 0.118805564281549 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 102 coordinates: [ 0.750000000000000, 0.126279187641015, 0.118805564281549 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 103 coordinates: [ 0.334734288914647, 0.500000000000000, 0.398048450989890 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 104 coordinates: [ 0.834734288914647, 0.500000000000000, 0.398048450989890 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 105 coordinates: [ 0.084734288914647, 0.000000000000000, 0.601951549010110 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 106 coordinates: [ 0.584734288914647, 0.000000000000000, 0.601951549010110 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 107 coordinates: [ 0.165265711085354, 0.500000000000000, 0.398048450989890 ] mass: 118.710000 reduced_to: 107 - symbol: Sn # 108 coordinates: [ 0.665265711085353, 0.500000000000000, 0.398048450989890 ] mass: 118.710000 reduced_to: 107 - symbol: Sn # 109 coordinates: [ 0.415265711085353, 0.000000000000000, 0.601951549010110 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 110 coordinates: [ 0.915265711085353, 0.000000000000000, 0.601951549010110 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 111 coordinates: [ 0.000000000000000, 0.373720812358985, 0.881194435718451 ] mass: 118.710000 reduced_to: 111 - symbol: Sn # 112 coordinates: [ 0.500000000000000, 0.373720812358985, 0.881194435718451 ] mass: 118.710000 reduced_to: 111nac: born_effective_charge: - # 1 (K) - [ 1.239256258928572, -0.137769710000000, -0.143474580000000 ] - [ -0.571908120000000, 1.043023369285714, -0.170532580000000 ] - [ 0.214400230000000, -0.442330170000000, 0.892870949642857 ] - # 2 (K) - [ 1.239256258928572, 0.137769710000000, 0.143474580000000 ] - [ 0.571908120000000, 1.043023369285714, -0.170532580000000 ] - [ -0.214400230000000, -0.442330170000000, 0.892870949642857 ] - # 3 (K) - [ 1.239256258928572, -0.137769710000000, 0.143474580000000 ] - [ -0.571908120000000, 1.043023369285714, 0.170532580000000 ] - [ -0.214400230000000, 0.442330170000000, 0.892870949642857 ] - # 4 (K) - [ 1.239256258928572, 0.137769710000000, -0.143474580000000 ] - [ 0.571908120000000, 1.043023369285714, 0.170532580000000 ] - [ 0.214400230000000, 0.442330170000000, 0.892870949642857 ] - # 5 (K) - [ 1.239256258928572, -0.137769710000000, -0.143474580000000 ] - [ -0.571908120000000, 1.043023369285714, -0.170532580000000 ] - [ 0.214400230000000, -0.442330170000000, 0.892870949642857 ] - # 6 (K) - [ 1.239256258928572, 0.137769710000000, 0.143474580000000 ] - [ 0.571908120000000, 1.043023369285714, -0.170532580000000 ] - [ -0.214400230000000, -0.442330170000000, 0.892870949642857 ] - # 7 (K) - [ 1.239256258928572, -0.137769710000000, 0.143474580000000 ] - [ -0.571908120000000, 1.043023369285714, 0.170532580000000 ] - [ -0.214400230000000, 0.442330170000000, 0.892870949642857 ] - # 8 (K) - [ 1.239256258928572, 0.137769710000000, -0.143474580000000 ] - [ 0.571908120000000, 1.043023369285714, 0.170532580000000 ] - [ 0.214400230000000, 0.442330170000000, 0.892870949642857 ] - # 9 (K) - [ 1.381554838928572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.598535589285714, 0.235221470000000 ] - [ 0.000000000000000, 0.124648910000000, 1.056483029642857 ] - # 10 (K) - [ 1.381554838928572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.598535589285714, 0.235221470000000 ] - [ 0.000000000000000, 0.124648910000000, 1.056483029642857 ] - # 11 (K) - [ 1.381554838928572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.598535589285714, -0.235221470000000 ] - [ 0.000000000000000, -0.124648910000000, 1.056483029642857 ] - # 12 (K) - [ 1.381554838928572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.598535589285714, -0.235221470000000 ] - [ 0.000000000000000, -0.124648910000000, 1.056483029642857 ] - # 13 (K) - [ 0.994575058928572, 0.032813240000000, 0.075372300000000 ] - [ 0.452886750000000, 1.276520019285714, -0.108711670000000 ] - [ 0.377538560000000, -0.165853650000000, 1.350417259642857 ] - # 14 (K) - [ 0.994575058928572, -0.032813240000000, -0.075372300000000 ] - [ -0.452886750000000, 1.276520019285714, -0.108711670000000 ] - [ -0.377538560000000, -0.165853650000000, 1.350417259642857 ] - # 15 (K) - [ 0.994575058928572, 0.032813240000000, -0.075372300000000 ] - [ 0.452886750000000, 1.276520019285714, 0.108711670000000 ] - [ -0.377538560000000, 0.165853650000000, 1.350417259642857 ] - # 16 (K) - [ 0.994575058928572, -0.032813240000000, 0.075372300000000 ] - [ -0.452886750000000, 1.276520019285714, 0.108711670000000 ] - [ 0.377538560000000, 0.165853650000000, 1.350417259642857 ] - # 17 (K) - [ 0.994575058928572, 0.032813240000000, 0.075372300000000 ] - [ 0.452886750000000, 1.276520019285714, -0.108711670000000 ] - [ 0.377538560000000, -0.165853650000000, 1.350417259642857 ] - # 18 (K) - [ 0.994575058928572, -0.032813240000000, -0.075372300000000 ] - [ -0.452886750000000, 1.276520019285714, -0.108711670000000 ] - [ -0.377538560000000, -0.165853650000000, 1.350417259642857 ] - # 19 (K) - [ 0.994575058928572, 0.032813240000000, -0.075372300000000 ] - [ 0.452886750000000, 1.276520019285714, 0.108711670000000 ] - [ -0.377538560000000, 0.165853650000000, 1.350417259642857 ] - # 20 (K) - [ 0.994575058928572, -0.032813240000000, 0.075372300000000 ] - [ -0.452886750000000, 1.276520019285714, 0.108711670000000 ] - [ 0.377538560000000, 0.165853650000000, 1.350417259642857 ] - # 21 (K) - [ 1.398243598928572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.504764749285714, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.411976139642857 ] - # 22 (K) - [ 1.398243598928572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.504764749285714, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.411976139642857 ] - # 23 (K) - [ 0.895458878928571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.571570879285714, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.945530269642857 ] - # 24 (K) - [ 0.895458878928571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.571570879285714, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.945530269642857 ] - # 25 (As) - [ -1.819584621071429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.588112690714285, 0.271350610000000 ] - [ 0.000000000000000, 0.491555790000000, -2.395888700357143 ] - # 26 (As) - [ -1.819584621071429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.588112690714285, -0.271350610000000 ] - [ 0.000000000000000, -0.491555790000000, -2.395888700357143 ] - # 27 (As) - [ -1.819584621071429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.588112690714285, -0.271350610000000 ] - [ 0.000000000000000, -0.491555790000000, -2.395888700357143 ] - # 28 (As) - [ -3.058725601071428, -0.425332810000000, 0.384905480000000 ] - [ -0.037080350000000, -1.757677780714286, -0.240796540000000 ] - [ 0.157653600000000, 0.083533300000000, -1.688828920357143 ] - # 29 (As) - [ -1.819584621071429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.588112690714285, 0.271350610000000 ] - [ 0.000000000000000, 0.491555790000000, -2.395888700357143 ] - # 30 (As) - [ -3.058725601071428, 0.425332810000000, -0.384905480000000 ] - [ 0.037080350000000, -1.757677780714286, -0.240796540000000 ] - [ -0.157653600000000, 0.083533300000000, -1.688828920357143 ] - # 31 (As) - [ -3.058725601071428, -0.425332810000000, -0.384905480000000 ] - [ -0.037080350000000, -1.757677780714286, 0.240796540000000 ] - [ -0.157653600000000, -0.083533300000000, -1.688828920357143 ] - # 32 (As) - [ -3.058725601071428, 0.425332810000000, 0.384905480000000 ] - [ 0.037080350000000, -1.757677780714286, 0.240796540000000 ] - [ 0.157653600000000, -0.083533300000000, -1.688828920357143 ] - # 33 (As) - [ -3.058725601071428, -0.425332810000000, 0.384905480000000 ] - [ -0.037080350000000, -1.757677780714286, -0.240796540000000 ] - [ 0.157653600000000, 0.083533300000000, -1.688828920357143 ] - # 34 (As) - [ -3.058725601071428, 0.425332810000000, -0.384905480000000 ] - [ 0.037080350000000, -1.757677780714286, -0.240796540000000 ] - [ -0.157653600000000, 0.083533300000000, -1.688828920357143 ] - # 35 (As) - [ -3.058725601071428, -0.425332810000000, -0.384905480000000 ] - [ -0.037080350000000, -1.757677780714286, 0.240796540000000 ] - [ -0.157653600000000, -0.083533300000000, -1.688828920357143 ] - # 36 (As) - [ -3.058725601071428, 0.425332810000000, 0.384905480000000 ] - [ 0.037080350000000, -1.757677780714286, 0.240796540000000 ] - [ 0.157653600000000, -0.083533300000000, -1.688828920357143 ] - # 37 (As) - [ -2.792021231071428, 0.000000000000000, 0.034093900000000 ] - [ 0.000000000000000, -2.333516210714285, -0.000000000000000 ] - [ -0.631791630000000, 0.000000000000000, -1.298131400357143 ] - # 38 (As) - [ -2.792021231071428, 0.000000000000000, -0.034093900000000 ] - [ 0.000000000000000, -2.333516210714285, -0.000000000000000 ] - [ 0.631791630000000, 0.000000000000000, -1.298131400357143 ] - # 39 (As) - [ -2.792021231071428, 0.000000000000000, -0.034093900000000 ] - [ 0.000000000000000, -2.333516210714285, -0.000000000000000 ] - [ 0.631791630000000, 0.000000000000000, -1.298131400357143 ] - # 40 (As) - [ -2.792021231071428, 0.000000000000000, 0.034093900000000 ] - [ 0.000000000000000, -2.333516210714285, -0.000000000000000 ] - [ -0.631791630000000, 0.000000000000000, -1.298131400357143 ] - # 41 (As) - [ -3.524721771071428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.810376480714286, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.414635190357143 ] - # 42 (As) - [ -3.524721771071428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.810376480714286, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.414635190357143 ] - # 43 (As) - [ -2.895395381071428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.636903130714286, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.996187710357143 ] - # 44 (As) - [ -2.895395381071428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.636903130714286, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.996187710357143 ] - # 45 (Sn) - [ 2.575895768928571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.849035299285714, -0.227796520000000 ] - [ 0.000000000000000, -0.533441150000000, 1.672603529642857 ] - # 46 (Sn) - [ 2.575895768928571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.849035299285714, -0.227796520000000 ] - [ 0.000000000000000, -0.533441150000000, 1.672603529642857 ] - # 47 (Sn) - [ 2.575895768928571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.849035299285714, 0.227796520000000 ] - [ 0.000000000000000, 0.533441150000000, 1.672603529642857 ] - # 48 (Sn) - [ 2.575895768928571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.849035299285714, 0.227796520000000 ] - [ 0.000000000000000, 0.533441150000000, 1.672603529642857 ] - # 49 (Sn) - [ 0.405255628928572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.789889999285714, 0.585943070000000 ] - [ 0.000000000000000, 1.490294340000000, -0.233654190357143 ] - # 50 (Sn) - [ 0.405255628928572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.789889999285714, 0.585943070000000 ] - [ 0.000000000000000, 1.490294340000000, -0.233654190357143 ] - # 51 (Sn) - [ 0.405255628928572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.789889999285714, -0.585943070000000 ] - [ 0.000000000000000, -1.490294340000000, -0.233654190357143 ] - # 52 (Sn) - [ 3.961895518928571, 0.000000000000000, 0.609691190000000 ] - [ 0.000000000000000, 1.245908789285714, -0.000000000000000 ] - [ -0.170214280000000, 0.000000000000000, 0.616327399642857 ] - # 53 (Sn) - [ 3.961895518928571, 0.000000000000000, -0.609691190000000 ] - [ 0.000000000000000, 1.245908789285714, -0.000000000000000 ] - [ 0.170214280000000, 0.000000000000000, 0.616327399642857 ] - # 54 (Sn) - [ 3.961895518928571, 0.000000000000000, -0.609691190000000 ] - [ 0.000000000000000, 1.245908789285714, -0.000000000000000 ] - [ 0.170214280000000, 0.000000000000000, 0.616327399642857 ] - # 55 (Sn) - [ 3.961895518928571, 0.000000000000000, 0.609691190000000 ] - [ 0.000000000000000, 1.245908789285714, -0.000000000000000 ] - [ -0.170214280000000, 0.000000000000000, 0.616327399642857 ] - # 56 (Sn) - [ 0.405255628928572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.789889999285714, -0.585943070000000 ] - [ 0.000000000000000, -1.490294340000000, -0.233654190357143 ] dielectric_constant: - [ 10.160153210000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.577367290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.597762060000001 ] 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 ] - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 91, 92, 93, 94, 95, 96 ] - atom: 4 pair_distance: 6.57337928 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: 5 pair_distance: 7.63596987 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: 6 pair_distance: 6.23692801 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: 7 pair_distance: 7.77899012 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: 8 pair_distance: 12.49647092 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: 9 pair_distance: 3.90683388 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: 10 pair_distance: 10.53149795 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 13 pair_distance: 9.40524596 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: 14 pair_distance: 9.40524596 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 17 pair_distance: 9.18305718 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: 18 pair_distance: 4.13463727 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: 19 pair_distance: 6.42758138 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: 20 pair_distance: 9.44131090 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: 21 pair_distance: 10.60753996 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: 22 pair_distance: 6.72953120 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: 23 pair_distance: 8.79729845 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: 24 pair_distance: 11.19004062 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: 25 pair_distance: 6.20195594 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: [ 235, 236, 237, 238, 239, 240 ] - atom: 28 pair_distance: 9.38250462 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: [ 241, 242, 243, 244, 245, 246 ] - atom: 29 pair_distance: 7.71334111 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: [ 259, 260, 261, 262, 263, 264 ] - atom: 32 pair_distance: 10.42120916 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: [ 265, 266, 267, 268, 269, 270 ] - atom: 33 pair_distance: 7.71530872 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: [ 271, 272, 273, 274, 275, 276 ] - atom: 34 pair_distance: 12.40278870 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: [ 277, 278, 279, 280, 281, 282 ] - atom: 35 pair_distance: 8.86217165 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: [ 283, 284, 285, 286, 287, 288 ] - atom: 36 pair_distance: 7.60153947 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: [ 289, 290, 291, 292, 293, 294 ] - atom: 37 pair_distance: 6.43878145 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: [ 295, 296, 297, 298, 299, 300 ] - atom: 38 pair_distance: 6.54246327 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: [ 301, 302, 303, 304, 305, 306 ] - atom: 39 pair_distance: 4.40701738 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: [ 307, 308, 309, 310, 311, 312 ] - atom: 40 pair_distance: 11.53835976 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: [ 325, 326, 327, 328, 329, 330 ] - atom: 43 pair_distance: 6.06173900 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: [ 331, 332, 333, 334, 335, 336 ] - atom: 44 pair_distance: 9.19615293 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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