# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/bbfef6de-5590-4079-8113-61d6c63d8013/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 Cu2P7 / C2/m (12) / materials id 28034](https://mdr.nims.go.jp/datasets/405c4043-1569-4595-8e76-80958e7c496a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, -0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.259203949155884, -3.599916195000000, 0.000000000000000 ] # a - 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symbol: P # 51 coordinates: [ 0.383611312760373, 0.420762701832361, 0.827907487400253 ] mass: 30.973762 reduced_to: 51 - symbol: P # 52 coordinates: [ 0.383611312760373, 0.920762701832361, 0.827907487400253 ] mass: 30.973762 reduced_to: 51 - symbol: P # 53 coordinates: [ 0.383611312760373, 0.079237298167639, 0.827907487400253 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.383611312760373, 0.579237298167639, 0.827907487400253 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.616388687239627, 0.079237298167639, 0.172092512599747 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.616388687239627, 0.579237298167639, 0.172092512599747 ] mass: 30.973762 reduced_to: 55 - symbol: P # 57 coordinates: [ 0.298169413763037, 0.370820112849700, 0.377291435921471 ] mass: 30.973762 reduced_to: 1 - symbol: P # 58 coordinates: [ 0.298169413763037, 0.870820112849700, 0.377291435921471 ] mass: 30.973762 reduced_to: 1 - symbol: P # 59 coordinates: [ 0.701830586236963, 0.370820112849700, 0.622708564078529 ] mass: 30.973762 reduced_to: 3 - symbol: P # 60 coordinates: [ 0.701830586236963, 0.870820112849700, 0.622708564078529 ] mass: 30.973762 reduced_to: 3 - symbol: P # 61 coordinates: [ 0.701830586236963, 0.129179887150300, 0.622708564078529 ] mass: 30.973762 reduced_to: 5 - symbol: P # 62 coordinates: [ 0.701830586236963, 0.629179887150300, 0.622708564078529 ] mass: 30.973762 reduced_to: 5 - symbol: P # 63 coordinates: [ 0.298169413763037, 0.129179887150300, 0.377291435921471 ] mass: 30.973762 reduced_to: 7 - symbol: P # 64 coordinates: [ 0.298169413763037, 0.629179887150300, 0.377291435921471 ] mass: 30.973762 reduced_to: 7 - symbol: P # 65 coordinates: [ 0.294179145761136, 0.368178144784259, 0.222621289176194 ] mass: 30.973762 reduced_to: 9 - symbol: P # 66 coordinates: [ 0.294179145761136, 0.868178144784259, 0.222621289176194 ] mass: 30.973762 reduced_to: 9 - symbol: P # 67 coordinates: [ 0.705820854238864, 0.368178144784259, 0.777378710823806 ] mass: 30.973762 reduced_to: 11 - symbol: P # 68 coordinates: [ 0.705820854238864, 0.868178144784259, 0.777378710823806 ] mass: 30.973762 reduced_to: 11 - symbol: P # 69 coordinates: [ 0.705820854238864, 0.131821855215741, 0.777378710823806 ] mass: 30.973762 reduced_to: 13 - symbol: P # 70 coordinates: [ 0.705820854238864, 0.631821855215741, 0.777378710823806 ] mass: 30.973762 reduced_to: 13 - symbol: P # 71 coordinates: [ 0.294179145761136, 0.131821855215741, 0.222621289176194 ] mass: 30.973762 reduced_to: 15 - symbol: P # 72 coordinates: [ 0.294179145761136, 0.631821855215741, 0.222621289176194 ] mass: 30.973762 reduced_to: 15 - symbol: P # 73 coordinates: [ 0.222909189240186, 0.000000000000000, 0.408330244175771 ] mass: 30.973762 reduced_to: 17 - symbol: P # 74 coordinates: [ 0.222909189240186, 0.500000000000000, 0.408330244175771 ] mass: 30.973762 reduced_to: 17 - symbol: P # 75 coordinates: [ 0.777090810759814, 0.000000000000000, 0.591669755824229 ] mass: 30.973762 reduced_to: 19 - symbol: P # 76 coordinates: [ 0.777090810759814, 0.500000000000000, 0.591669755824229 ] mass: 30.973762 reduced_to: 19 - symbol: P # 77 coordinates: [ 0.603581787634487, 0.250000000000000, 0.797139978347673 ] mass: 30.973762 reduced_to: 21 - symbol: P # 78 coordinates: [ 0.603581787634487, 0.750000000000000, 0.797139978347673 ] mass: 30.973762 reduced_to: 21 - symbol: P # 79 coordinates: [ 0.396418212365513, 0.250000000000000, 0.202860021652327 ] mass: 30.973762 reduced_to: 23 - symbol: P # 80 coordinates: [ 0.396418212365513, 0.750000000000000, 0.202860021652327 ] mass: 30.973762 reduced_to: 23 - symbol: P # 81 coordinates: [ 0.345424042774377, 0.000000000000000, 0.043162169058206 ] mass: 30.973762 reduced_to: 25 - symbol: P # 82 coordinates: [ 0.345424042774377, 0.500000000000000, 0.043162169058206 ] mass: 30.973762 reduced_to: 25 - symbol: P # 83 coordinates: [ 0.654575957225623, 0.000000000000000, 0.956837830941794 ] mass: 30.973762 reduced_to: 27 - symbol: P # 84 coordinates: [ 0.654575957225623, 0.500000000000000, 0.956837830941794 ] mass: 30.973762 reduced_to: 27 - symbol: P # 85 coordinates: [ 0.471654883841782, 0.000000000000000, 0.646963362273838 ] mass: 30.973762 reduced_to: 29 - symbol: P # 86 coordinates: [ 0.471654883841782, 0.500000000000000, 0.646963362273838 ] mass: 30.973762 reduced_to: 29 - symbol: P # 87 coordinates: [ 0.528345116158218, 0.000000000000000, 0.353036637726162 ] mass: 30.973762 reduced_to: 31 - symbol: P # 88 coordinates: [ 0.528345116158218, 0.500000000000000, 0.353036637726162 ] mass: 30.973762 reduced_to: 31 - symbol: P # 89 coordinates: [ 0.092711381510697, 0.131498023875433, 0.019474102371198 ] mass: 30.973762 reduced_to: 33 - symbol: P # 90 coordinates: [ 0.092711381510697, 0.631498023875433, 0.019474102371198 ] mass: 30.973762 reduced_to: 33 - symbol: P # 91 coordinates: [ 0.907288618489303, 0.131498023875433, 0.980525897628802 ] mass: 30.973762 reduced_to: 35 - symbol: P # 92 coordinates: [ 0.907288618489303, 0.631498023875433, 0.980525897628802 ] mass: 30.973762 reduced_to: 35 - symbol: P # 93 coordinates: [ 0.907288618489303, 0.368501976124567, 0.980525897628802 ] mass: 30.973762 reduced_to: 37 - symbol: P # 94 coordinates: [ 0.907288618489303, 0.868501976124567, 0.980525897628802 ] mass: 30.973762 reduced_to: 37 - symbol: P # 95 coordinates: [ 0.092711381510697, 0.368501976124567, 0.019474102371198 ] mass: 30.973762 reduced_to: 39 - symbol: P # 96 coordinates: [ 0.092711381510697, 0.868501976124567, 0.019474102371198 ] mass: 30.973762 reduced_to: 39 - symbol: P # 97 coordinates: [ 0.481670099330898, 0.123676613422806, 0.421075184203569 ] mass: 30.973762 reduced_to: 41 - symbol: P # 98 coordinates: [ 0.481670099330898, 0.623676613422806, 0.421075184203569 ] mass: 30.973762 reduced_to: 41 - symbol: P # 99 coordinates: [ 0.518329900669102, 0.123676613422806, 0.578924815796431 ] mass: 30.973762 reduced_to: 43 - symbol: P # 100 coordinates: [ 0.518329900669102, 0.623676613422806, 0.578924815796431 ] mass: 30.973762 reduced_to: 43 - symbol: P # 101 coordinates: [ 0.518329900669102, 0.376323386577194, 0.578924815796431 ] mass: 30.973762 reduced_to: 45 - symbol: P # 102 coordinates: [ 0.518329900669102, 0.876323386577194, 0.578924815796431 ] mass: 30.973762 reduced_to: 45 - symbol: P # 103 coordinates: [ 0.481670099330898, 0.376323386577194, 0.421075184203569 ] mass: 30.973762 reduced_to: 47 - symbol: P # 104 coordinates: [ 0.481670099330898, 0.876323386577194, 0.421075184203569 ] mass: 30.973762 reduced_to: 47 - symbol: P # 105 coordinates: [ 0.116388687239627, 0.170762701832361, 0.172092512599747 ] mass: 30.973762 reduced_to: 49 - symbol: P # 106 coordinates: [ 0.116388687239627, 0.670762701832361, 0.172092512599747 ] mass: 30.973762 reduced_to: 49 - symbol: P # 107 coordinates: [ 0.883611312760373, 0.170762701832361, 0.827907487400253 ] mass: 30.973762 reduced_to: 51 - symbol: P # 108 coordinates: [ 0.883611312760373, 0.670762701832361, 0.827907487400253 ] mass: 30.973762 reduced_to: 51 - symbol: P # 109 coordinates: [ 0.883611312760373, 0.329237298167639, 0.827907487400253 ] mass: 30.973762 reduced_to: 53 - symbol: P # 110 coordinates: [ 0.883611312760373, 0.829237298167639, 0.827907487400253 ] mass: 30.973762 reduced_to: 53 - symbol: P # 111 coordinates: [ 0.116388687239627, 0.329237298167639, 0.172092512599747 ] mass: 30.973762 reduced_to: 55 - symbol: P # 112 coordinates: [ 0.116388687239627, 0.829237298167639, 0.172092512599747 ] mass: 30.973762 reduced_to: 55 - symbol: Cu # 113 coordinates: [ 0.717536152154377, 0.000000000000000, 0.425874629117596 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 114 coordinates: [ 0.717536152154377, 0.500000000000000, 0.425874629117596 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 115 coordinates: [ 0.282463847845623, 0.000000000000000, 0.574125370882404 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 116 coordinates: [ 0.282463847845623, 0.500000000000000, 0.574125370882404 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 117 coordinates: [ 0.115594837387648, 0.250000000000000, 0.794461545086579 ] mass: 63.546000 reduced_to: 117 - symbol: Cu # 118 coordinates: [ 0.115594837387648, 0.750000000000000, 0.794461545086579 ] mass: 63.546000 reduced_to: 117 - symbol: Cu # 119 coordinates: [ 0.884405162612352, 0.250000000000000, 0.205538454913421 ] mass: 63.546000 reduced_to: 119 - symbol: Cu # 120 coordinates: [ 0.884405162612352, 0.750000000000000, 0.205538454913421 ] mass: 63.546000 reduced_to: 119 - symbol: Cu # 121 coordinates: [ 0.844082974574022, 0.000000000000000, 0.033008706115095 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 122 coordinates: [ 0.844082974574022, 0.500000000000000, 0.033008706115095 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 123 coordinates: [ 0.155917025425978, 0.000000000000000, 0.966991293884905 ] mass: 63.546000 reduced_to: 123 - symbol: Cu # 124 coordinates: [ 0.155917025425978, 0.500000000000000, 0.966991293884905 ] mass: 63.546000 reduced_to: 123 - symbol: Cu # 125 coordinates: [ 0.966219775130817, 0.000000000000000, 0.646961268445155 ] mass: 63.546000 reduced_to: 125 - symbol: Cu # 126 coordinates: [ 0.966219775130817, 0.500000000000000, 0.646961268445155 ] mass: 63.546000 reduced_to: 125 - symbol: Cu # 127 coordinates: [ 0.033780224869183, 0.000000000000000, 0.353038731554845 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 128 coordinates: [ 0.033780224869183, 0.500000000000000, 0.353038731554845 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 129 coordinates: [ 0.217536152154377, 0.250000000000000, 0.425874629117596 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 130 coordinates: [ 0.217536152154377, 0.750000000000000, 0.425874629117596 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 131 coordinates: [ 0.782463847845623, 0.250000000000000, 0.574125370882404 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 132 coordinates: [ 0.782463847845623, 0.750000000000000, 0.574125370882404 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 133 coordinates: [ 0.615594837387648, 0.000000000000000, 0.794461545086579 ] mass: 63.546000 reduced_to: 117 - symbol: Cu # 134 coordinates: [ 0.615594837387648, 0.500000000000000, 0.794461545086579 ] mass: 63.546000 reduced_to: 117 - symbol: Cu # 135 coordinates: [ 0.384405162612352, 0.000000000000000, 0.205538454913421 ] mass: 63.546000 reduced_to: 119 - symbol: Cu # 136 coordinates: [ 0.384405162612352, 0.500000000000000, 0.205538454913421 ] mass: 63.546000 reduced_to: 119 - symbol: Cu # 137 coordinates: [ 0.344082974574022, 0.250000000000000, 0.033008706115095 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 138 coordinates: [ 0.344082974574022, 0.750000000000000, 0.033008706115095 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 139 coordinates: [ 0.655917025425978, 0.250000000000000, 0.966991293884905 ] mass: 63.546000 reduced_to: 123 - symbol: Cu # 140 coordinates: [ 0.655917025425978, 0.750000000000000, 0.966991293884905 ] mass: 63.546000 reduced_to: 123 - symbol: Cu # 141 coordinates: [ 0.466219775130817, 0.250000000000000, 0.646961268445155 ] mass: 63.546000 reduced_to: 125 - symbol: Cu # 142 coordinates: [ 0.466219775130817, 0.750000000000000, 0.646961268445155 ] mass: 63.546000 reduced_to: 125 - symbol: Cu # 143 coordinates: [ 0.533780224869183, 0.250000000000000, 0.353038731554845 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 144 coordinates: [ 0.533780224869183, 0.750000000000000, 0.353038731554845 ] mass: 63.546000 reduced_to: 127nac: born_effective_charge: - # 1 (P) - [ 0.289347082222222, 0.095751030000000, -0.135167120555556 ] - [ 0.048964430000000, 0.267880399444445, 0.071209700000000 ] - [ -0.302283840000000, 0.532669820000000, 0.379185190000000 ] - # 2 (P) - [ 0.289347082222222, -0.095751030000000, -0.135167120555556 ] - [ -0.048964430000000, 0.267880399444445, -0.071209700000000 ] - [ -0.302283840000000, -0.532669820000000, 0.379185190000000 ] - # 3 (P) - [ 0.289347082222222, 0.095751030000000, -0.135167120555556 ] - [ 0.048964430000000, 0.267880399444445, 0.071209700000000 ] - [ -0.302283840000000, 0.532669820000000, 0.379185190000000 ] - # 4 (P) - [ 0.289347082222222, -0.095751030000000, -0.135167120555556 ] - [ -0.048964430000000, 0.267880399444445, -0.071209700000000 ] - [ -0.302283840000000, -0.532669820000000, 0.379185190000000 ] - # 5 (P) - [ -0.347959277777778, 0.318055130000000, -0.025397980555556 ] - [ 0.198188510000000, 0.883665229444444, 0.293743190000000 ] - [ 0.233953310000000, 0.148887630000000, -0.000881220000000 ] - # 6 (P) - [ -0.347959277777778, -0.318055130000000, -0.025397980555556 ] - [ -0.198188510000000, 0.883665229444444, -0.293743190000000 ] - [ 0.233953310000000, -0.148887630000000, -0.000881220000000 ] - # 7 (P) - [ -0.347959277777778, 0.318055130000000, -0.025397980555556 ] - [ 0.198188510000000, 0.883665229444444, 0.293743190000000 ] - [ 0.233953310000000, 0.148887630000000, -0.000881220000000 ] - # 8 (P) - [ -0.347959277777778, -0.318055130000000, -0.025397980555556 ] - [ -0.198188510000000, 0.883665229444444, -0.293743190000000 ] - [ 0.233953310000000, -0.148887630000000, -0.000881220000000 ] - # 9 (P) - [ 0.376328092222222, 0.000000000000000, -0.217909230555556 ] - [ 0.000000000000000, 0.002777149444444, 0.000000000000000 ] - [ -0.178041660000000, 0.000000000000000, -0.580242560000000 ] - # 10 (P) - [ 0.376328092222222, 0.000000000000000, -0.217909230555556 ] - [ 0.000000000000000, 0.002777149444444, 0.000000000000000 ] - [ -0.178041660000000, 0.000000000000000, -0.580242560000000 ] - # 11 (P) - [ -0.374202227777778, 0.000000000000000, -0.267695210555555 ] - [ 0.000000000000000, -0.492335370555556, 0.000000000000000 ] - [ 0.022087760000000, 0.000000000000000, -0.500500970000000 ] - # 12 (P) - [ -0.374202227777778, 0.000000000000000, -0.267695210555555 ] - [ 0.000000000000000, -0.492335370555556, 0.000000000000000 ] - [ 0.022087760000000, 0.000000000000000, -0.500500970000000 ] - # 13 (P) - [ -0.974644087777778, 0.000000000000000, -0.796877620555556 ] - [ 0.000000000000000, -0.707989120555555, 0.000000000000000 ] - [ -0.581466140000000, 0.000000000000000, -0.200579100000000 ] - # 14 (P) - [ -0.974644087777778, 0.000000000000000, -0.796877620555556 ] - [ 0.000000000000000, -0.707989120555555, 0.000000000000000 ] - [ -0.581466140000000, 0.000000000000000, -0.200579100000000 ] - # 15 (P) - [ -0.036635097777778, 0.000000000000000, -0.179546200555556 ] - [ 0.000000000000000, -0.672606850555556, 0.000000000000000 ] - [ -0.650595810000000, 0.000000000000000, -0.390873060000000 ] - # 16 (P) - [ -0.036635097777778, 0.000000000000000, -0.179546200555556 ] - [ 0.000000000000000, -0.672606850555556, 0.000000000000000 ] - [ -0.650595810000000, 0.000000000000000, -0.390873060000000 ] - # 17 (P) - [ 0.407645592222222, -0.347596760000000, 0.455408599444445 ] - [ -0.200833680000000, 0.605918049444444, 0.265481690000000 ] - [ 0.082457900000000, 0.295052220000000, 0.192503230000000 ] - # 18 (P) - [ 0.407645592222222, 0.347596760000000, 0.455408599444445 ] - [ 0.200833680000000, 0.605918049444444, -0.265481690000000 ] - [ 0.082457900000000, -0.295052220000000, 0.192503230000000 ] - # 19 (P) - [ 0.407645592222222, -0.347596760000000, 0.455408599444445 ] - [ -0.200833680000000, 0.605918049444444, 0.265481690000000 ] - [ 0.082457900000000, 0.295052220000000, 0.192503230000000 ] - # 20 (P) - [ 0.407645592222222, 0.347596760000000, 0.455408599444445 ] - [ 0.200833680000000, 0.605918049444444, -0.265481690000000 ] - [ 0.082457900000000, -0.295052220000000, 0.192503230000000 ] - # 21 (P) - [ -0.061623537777778, -0.067728360000000, 0.225475259444444 ] - [ -0.315519300000000, 0.458592449444444, 0.416132810000000 ] - [ 0.275816730000000, 0.038817060000000, 0.404609770000000 ] - # 22 (P) - [ -0.061623537777778, 0.067728360000000, 0.225475259444444 ] - [ 0.315519300000000, 0.458592449444444, -0.416132810000000 ] - [ 0.275816730000000, -0.038817060000000, 0.404609770000000 ] - # 23 (P) - [ -0.061623537777778, -0.067728360000000, 0.225475259444444 ] - [ -0.315519300000000, 0.458592449444444, 0.416132810000000 ] - [ 0.275816730000000, 0.038817060000000, 0.404609770000000 ] - # 24 (P) - [ -0.061623537777778, 0.067728360000000, 0.225475259444444 ] - [ 0.315519300000000, 0.458592449444444, -0.416132810000000 ] - [ 0.275816730000000, -0.038817060000000, 0.404609770000000 ] - # 25 (P) - [ 0.579151462222222, -0.306469630000000, -0.178169290555556 ] - [ -0.778600430000000, -0.646976770555556, 0.163483290000000 ] - [ 0.134739250000000, -0.332845110000000, -0.033950360000000 ] - # 26 (P) - [ 0.579151462222222, 0.306469630000000, -0.178169290555556 ] - [ 0.778600430000000, -0.646976770555556, -0.163483290000000 ] - [ 0.134739250000000, 0.332845110000000, -0.033950360000000 ] - # 27 (P) - [ 0.579151462222222, -0.306469630000000, -0.178169290555556 ] - [ -0.778600430000000, -0.646976770555556, 0.163483290000000 ] - [ 0.134739250000000, -0.332845110000000, -0.033950360000000 ] - # 28 (P) - [ 0.579151462222222, 0.306469630000000, -0.178169290555556 ] - [ 0.778600430000000, -0.646976770555556, -0.163483290000000 ] - [ 0.134739250000000, 0.332845110000000, -0.033950360000000 ] - # 29 (Cu) - [ -0.421250417777778, 0.000000000000000, 0.246114249444444 ] - [ 0.000000000000000, -0.737069440555555, 0.000000000000000 ] - [ 0.207310990000000, 0.000000000000000, -0.390486550000000 ] - # 30 (Cu) - [ -0.421250417777778, 0.000000000000000, 0.246114249444444 ] - [ 0.000000000000000, -0.737069440555555, 0.000000000000000 ] - [ 0.207310990000000, 0.000000000000000, -0.390486550000000 ] - # 31 (Cu) - [ -0.043419907777778, 0.000000000000000, 0.418319869444444 ] - [ 0.000000000000000, -0.057728800555556, 0.000000000000000 ] - [ 0.057347630000000, 0.000000000000000, -0.107203580000000 ] - # 32 (Cu) - [ -0.043419907777778, 0.000000000000000, 0.418319869444444 ] - [ 0.000000000000000, -0.057728800555556, 0.000000000000000 ] - [ 0.057347630000000, 0.000000000000000, -0.107203580000000 ] - # 33 (Cu) - [ -0.183753807777778, 0.000000000000000, 0.033841079444444 ] - [ 0.000000000000000, -0.298307540555556, 0.000000000000000 ] - [ 0.131136600000000, 0.000000000000000, 0.209126760000000 ] - # 34 (Cu) - [ -0.183753807777778, 0.000000000000000, 0.033841079444444 ] - [ 0.000000000000000, -0.298307540555556, 0.000000000000000 ] - [ 0.131136600000000, 0.000000000000000, 0.209126760000000 ] - # 35 (Cu) - [ -0.075545187777778, 0.000000000000000, 0.079454129444444 ] - [ 0.000000000000000, -0.174898740555556, 0.000000000000000 ] - [ 0.142853930000000, 0.000000000000000, 0.077825840000000 ] - # 36 (Cu) - [ -0.075545187777778, 0.000000000000000, 0.079454129444444 ] - [ 0.000000000000000, -0.174898740555556, 0.000000000000000 ] - [ 0.142853930000000, 0.000000000000000, 0.077825840000000 ] dielectric_constant: - [ 15.667789590000002, 0.000000000000000, 0.218961270000000 ] - [ 0.000000000000000, 15.958374660000000, 0.000000000000000 ] - [ 0.219038300000000, 0.000000000000000, 14.773759480000001 ] 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 2 pair_distance: 7.19983239 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 3 pair_distance: 5.24131561 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 91, 92, 93, 94, 95, 96 ] - atom: 4 pair_distance: 8.90555870 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 97, 98, 99, 100, 101, 102 ] - atom: 5 pair_distance: 6.42743944 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 103, 104, 105, 106, 107, 108 ] - atom: 6 pair_distance: 6.29115059 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 7 pair_distance: 3.72029414 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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[ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 12 pair_distance: 9.65696257 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 13 pair_distance: 7.48937960 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 14 pair_distance: 7.33550214 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 157, 158, 159, 160, 161, 162 ] - atom: 15 pair_distance: 4.36611962 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 163, 164, 165, 166, 167, 168 ] - atom: 16 pair_distance: 4.09655775 displacements: - 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[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 181, 182, 183, 184, 185, 186 ] - atom: 19 pair_distance: 6.16190803 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 187, 188, 189, 190, 191, 192 ] - atom: 20 pair_distance: 7.93858947 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 193, 194, 195, 196, 197, 198 ] - atom: 21 pair_distance: 6.38015221 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 199, 200, 201, 202, 203, 204 ] - atom: 22 pair_distance: 8.21534153 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 29 pair_distance: 4.28359300 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 247, 248, 249, 250, 251, 252 ] - atom: 30 pair_distance: 6.58796336 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 ] - [ -0.0029712887755600, 0.0000000000000000, 0.0095483738412481 ] - [ 0.0029712887755600, 0.0000000000000000, -0.0095483738412481 ] displacement_ids: [ 253, 254, 255, 256, 257, 258 ] - atom: 31 pair_distance: 3.53360152 displacements: - 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