# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9ab47864-2e38-4442-b6e6-1526141308ba/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 Li5NCl2 / P2/m (10) / materials id 37498](https://mdr.nims.go.jp/datasets/9d3e3f01-b179-466c-a38e-36cfa6c0d350) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2/m" number: 10 Hall_symbol: "-P 2y"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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.651738470056515, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.606623130000001, 0.000000000000000 ] # b - [ -0.789043444048778, 0.000000000000000, 9.074203112696146 ] # c points: - symbol: Cl # 1 coordinates: [ 0.162926965534185, 0.500000000000000, 0.660053888466848 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.837073034465815, 0.500000000000000, 0.339946111533152 ] mass: 35.453000 - symbol: Li # 5 coordinates: [ 0.525106425484232, 0.500000000000000, 0.732306154456865 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.958438130327217, 0.000000000000000, 0.745621517321228 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.041561869672783, 0.000000000000000, 0.254378482678772 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.629259749253158, 0.000000000000000, 0.436290144974220 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.325923775530093, 0.000000000000000, 0.107942957284155 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.674076224469907, 0.000000000000000, 0.892057042715845 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.474893574515768, 0.500000000000000, 0.267693845543136 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.219376289621636, 0.500000000000000, 0.399245976821177 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.370740250746842, 0.000000000000000, 0.563709855025780 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.780623710378364, 0.500000000000000, 0.600754023178823 ] mass: 6.941000 - symbol: N # 15 coordinates: [ 0.660872395774690, 0.000000000000000, 0.667316434327375 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.339127604225310, 0.000000000000000, 0.332683565672625 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.150336638233990, 0.000000000000000, 0.013072457969658 ] # a* - [ 0.000000000000000, 0.277267672267160, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110202514488667 ] # c*unit_cell: lattice: - [ 6.651738470056515, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.606623130000001, 0.000000000000000 ] # b - [ -0.789043444048778, 0.000000000000000, 9.074203112696146 ] # c points: - symbol: Cl # 1 coordinates: [ 0.162926965534185, 0.500000000000000, 0.660053888466848 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.837073034465815, 0.500000000000000, 0.339946111533152 ] mass: 35.453000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.525106425484232, 0.500000000000000, 0.732306154456865 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.958438130327217, 0.000000000000000, 0.745621517321228 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.041561869672783, 0.000000000000000, 0.254378482678772 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.629259749253158, 0.000000000000000, 0.436290144974220 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.325923775530093, 0.000000000000000, 0.107942957284155 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.674076224469907, 0.000000000000000, 0.892057042715845 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.474893574515768, 0.500000000000000, 0.267693845543136 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.219376289621636, 0.500000000000000, 0.399245976821177 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.370740250746842, 0.000000000000000, 0.563709855025780 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.780623710378364, 0.500000000000000, 0.600754023178823 ] mass: 6.941000 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.660872395774690, 0.000000000000000, 0.667316434327375 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.339127604225310, 0.000000000000000, 0.332683565672625 ] mass: 14.006700 reduced_to: 16supercell: lattice: - [ 13.303476940113031, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.819869390000003, 0.000000000000000 ] # b - [ -0.789043444048778, 0.000000000000000, 9.074203112696146 ] # c points: - symbol: Cl # 1 coordinates: [ 0.081463482767093, 0.166666666666667, 0.660053888466848 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.581463482767092, 0.166666666666667, 0.660053888466848 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.081463482767093, 0.500000000000000, 0.660053888466848 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.581463482767092, 0.500000000000000, 0.660053888466848 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.081463482767093, 0.833333333333333, 0.660053888466848 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.581463482767092, 0.833333333333333, 0.660053888466848 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 13 coordinates: [ 0.250000000000000, 0.166666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.750000000000000, 0.166666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.250000000000000, 0.833333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 18 coordinates: [ 0.750000000000000, 0.833333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 19 coordinates: [ 0.418536517232908, 0.166666666666667, 0.339946111533152 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.918536517232908, 0.166666666666667, 0.339946111533152 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.418536517232908, 0.500000000000000, 0.339946111533152 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 22 coordinates: [ 0.918536517232908, 0.500000000000000, 0.339946111533152 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 23 coordinates: [ 0.418536517232908, 0.833333333333333, 0.339946111533152 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 24 coordinates: [ 0.918536517232908, 0.833333333333333, 0.339946111533152 ] mass: 35.453000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.262553212742116, 0.166666666666667, 0.732306154456865 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.762553212742116, 0.166666666666667, 0.732306154456865 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.262553212742116, 0.500000000000000, 0.732306154456865 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.762553212742116, 0.500000000000000, 0.732306154456865 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.262553212742116, 0.833333333333333, 0.732306154456865 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.762553212742116, 0.833333333333333, 0.732306154456865 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.479219065163609, 0.000000000000000, 0.745621517321228 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.979219065163609, 0.000000000000000, 0.745621517321228 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.479219065163609, 0.333333333333333, 0.745621517321228 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.979219065163609, 0.333333333333333, 0.745621517321228 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 35 coordinates: [ 0.479219065163609, 0.666666666666667, 0.745621517321228 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 36 coordinates: [ 0.979219065163609, 0.666666666666667, 0.745621517321228 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 37 coordinates: [ 0.020780934836391, 0.000000000000000, 0.254378482678772 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.520780934836392, 0.000000000000000, 0.254378482678772 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.020780934836391, 0.333333333333333, 0.254378482678772 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.520780934836392, 0.333333333333333, 0.254378482678772 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.020780934836391, 0.666666666666667, 0.254378482678772 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.520780934836392, 0.666666666666667, 0.254378482678772 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.314629874626579, 0.000000000000000, 0.436290144974220 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.814629874626579, 0.000000000000000, 0.436290144974220 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.314629874626579, 0.333333333333333, 0.436290144974220 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 46 coordinates: [ 0.814629874626579, 0.333333333333333, 0.436290144974220 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 47 coordinates: [ 0.314629874626579, 0.666666666666667, 0.436290144974220 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 48 coordinates: [ 0.814629874626579, 0.666666666666667, 0.436290144974220 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 49 coordinates: [ 0.162961887765046, 0.000000000000000, 0.107942957284155 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.662961887765046, 0.000000000000000, 0.107942957284155 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.162961887765046, 0.333333333333333, 0.107942957284155 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.662961887765046, 0.333333333333333, 0.107942957284155 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.162961887765046, 0.666666666666667, 0.107942957284155 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 54 coordinates: [ 0.662961887765046, 0.666666666666667, 0.107942957284155 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 55 coordinates: [ 0.337038112234954, 0.000000000000000, 0.892057042715845 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.837038112234954, 0.000000000000000, 0.892057042715845 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.337038112234954, 0.333333333333333, 0.892057042715845 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.837038112234954, 0.333333333333333, 0.892057042715845 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 59 coordinates: [ 0.337038112234954, 0.666666666666667, 0.892057042715845 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 60 coordinates: [ 0.837038112234954, 0.666666666666667, 0.892057042715845 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 61 coordinates: [ 0.237446787257884, 0.166666666666667, 0.267693845543136 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 62 coordinates: [ 0.737446787257884, 0.166666666666667, 0.267693845543136 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 63 coordinates: [ 0.237446787257884, 0.500000000000000, 0.267693845543136 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 64 coordinates: [ 0.737446787257884, 0.500000000000000, 0.267693845543136 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 65 coordinates: [ 0.237446787257884, 0.833333333333333, 0.267693845543136 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 66 coordinates: [ 0.737446787257884, 0.833333333333333, 0.267693845543136 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 67 coordinates: [ 0.109688144810818, 0.166666666666667, 0.399245976821177 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 68 coordinates: [ 0.609688144810818, 0.166666666666667, 0.399245976821177 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 69 coordinates: [ 0.109688144810818, 0.500000000000000, 0.399245976821177 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 70 coordinates: [ 0.609688144810818, 0.500000000000000, 0.399245976821177 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 71 coordinates: [ 0.109688144810818, 0.833333333333333, 0.399245976821177 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 72 coordinates: [ 0.609688144810818, 0.833333333333333, 0.399245976821177 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 73 coordinates: [ 0.185370125373421, 0.000000000000000, 0.563709855025780 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 74 coordinates: [ 0.685370125373421, 0.000000000000000, 0.563709855025780 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 75 coordinates: [ 0.185370125373421, 0.333333333333333, 0.563709855025780 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 76 coordinates: [ 0.685370125373421, 0.333333333333333, 0.563709855025780 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 77 coordinates: [ 0.185370125373421, 0.666666666666667, 0.563709855025780 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 78 coordinates: [ 0.685370125373421, 0.666666666666667, 0.563709855025780 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 79 coordinates: [ 0.390311855189182, 0.166666666666667, 0.600754023178823 ] mass: 6.941000 reduced_to: 79 - symbol: Li # 80 coordinates: [ 0.890311855189182, 0.166666666666667, 0.600754023178823 ] mass: 6.941000 reduced_to: 79 - symbol: Li # 81 coordinates: [ 0.390311855189182, 0.500000000000000, 0.600754023178823 ] mass: 6.941000 reduced_to: 79 - symbol: Li # 82 coordinates: [ 0.890311855189182, 0.500000000000000, 0.600754023178823 ] mass: 6.941000 reduced_to: 79 - symbol: Li # 83 coordinates: [ 0.390311855189182, 0.833333333333333, 0.600754023178823 ] mass: 6.941000 reduced_to: 79 - symbol: Li # 84 coordinates: [ 0.890311855189182, 0.833333333333333, 0.600754023178823 ] mass: 6.941000 reduced_to: 79 - symbol: N # 85 coordinates: [ 0.330436197887345, 0.000000000000000, 0.667316434327375 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.830436197887345, 0.000000000000000, 0.667316434327375 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.330436197887345, 0.333333333333333, 0.667316434327375 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.830436197887345, 0.333333333333333, 0.667316434327375 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.330436197887345, 0.666666666666667, 0.667316434327375 ] mass: 14.006700 reduced_to: 85 - symbol: N # 90 coordinates: [ 0.830436197887345, 0.666666666666667, 0.667316434327375 ] mass: 14.006700 reduced_to: 85 - symbol: N # 91 coordinates: [ 0.169563802112655, 0.000000000000000, 0.332683565672625 ] mass: 14.006700 reduced_to: 91 - symbol: N # 92 coordinates: [ 0.669563802112655, 0.000000000000000, 0.332683565672625 ] mass: 14.006700 reduced_to: 91 - symbol: N # 93 coordinates: [ 0.169563802112655, 0.333333333333333, 0.332683565672625 ] mass: 14.006700 reduced_to: 91 - symbol: N # 94 coordinates: [ 0.669563802112655, 0.333333333333333, 0.332683565672625 ] mass: 14.006700 reduced_to: 91 - symbol: N # 95 coordinates: [ 0.169563802112655, 0.666666666666667, 0.332683565672625 ] mass: 14.006700 reduced_to: 91 - symbol: N # 96 coordinates: [ 0.669563802112655, 0.666666666666667, 0.332683565672625 ] mass: 14.006700 reduced_to: 91nac: born_effective_charge: - # 1 (Cl) - [ -1.500873240000000, 0.000000000000000, 0.165803889375000 ] - [ 0.000000000000000, -1.121199900000000, 0.000000000000000 ] - [ 0.161258971875000, 0.000000000000000, -0.832765868125000 ] - # 2 (Cl) - [ -1.201333780000000, 0.000000000000000, -0.298710700625000 ] - [ 0.000000000000000, -0.627296360000000, 0.000000000000000 ] - [ -0.297929838125000, 0.000000000000000, -1.561639198125000 ] - # 3 (Cl) - [ -0.785913120000000, 0.000000000000000, 0.359851509375000 ] - [ 0.000000000000000, -1.184860980000000, 0.000000000000000 ] - [ 0.373111431875000, 0.000000000000000, -1.421333528125000 ] - # 4 (Cl) - [ -1.500873240000000, 0.000000000000000, 0.165803889375000 ] - [ 0.000000000000000, -1.121199900000000, 0.000000000000000 ] - [ 0.161258971875000, 0.000000000000000, -0.832765868125000 ] - # 5 (Li) - [ 0.829694640000000, 0.000000000000000, -0.012909540625000 ] - [ 0.000000000000000, 0.865631610000000, 0.000000000000000 ] - [ -0.022302648125000, 0.000000000000000, 0.934276141875000 ] - # 6 (Li) - [ 1.028792570000000, 0.000000000000000, -0.040399640625000 ] - [ 0.000000000000000, 0.943148080000000, 0.000000000000000 ] - [ -0.036179908125000, 0.000000000000000, 1.008242321875000 ] - # 7 (Li) - [ 1.028792570000000, 0.000000000000000, -0.040399640625000 ] - [ 0.000000000000000, 0.943148080000000, 0.000000000000000 ] - [ -0.036179908125000, 0.000000000000000, 1.008242321875000 ] - # 8 (Li) - [ 0.866181890000000, 0.000000000000000, -0.029642150625000 ] - [ 0.000000000000000, 0.882742600000000, 0.000000000000000 ] - [ 0.012046411875000, 0.000000000000000, 0.759398351875000 ] - # 9 (Li) - [ 0.936900610000000, 0.000000000000000, 0.002575229375000 ] - [ 0.000000000000000, 0.937675440000000, 0.000000000000000 ] - [ -0.034233848125000, 0.000000000000000, 1.018974021875000 ] - # 10 (Li) - [ 0.936900610000000, 0.000000000000000, 0.002575229375000 ] - [ 0.000000000000000, 0.937675440000000, 0.000000000000000 ] - [ -0.034233848125000, 0.000000000000000, 1.018974021875000 ] - # 11 (Li) - [ 0.829694640000000, 0.000000000000000, -0.012909540625000 ] - [ 0.000000000000000, 0.865631610000000, 0.000000000000000 ] - [ -0.022302648125000, 0.000000000000000, 0.934276141875000 ] - # 12 (Li) - [ 0.937047940000000, 0.000000000000000, -0.040622620625000 ] - [ 0.000000000000000, 0.869483630000000, 0.000000000000000 ] - [ -0.043565338125000, 0.000000000000000, 0.711009231875000 ] - # 13 (Li) - [ 0.866181890000000, 0.000000000000000, -0.029642150625000 ] - [ 0.000000000000000, 0.882742600000000, 0.000000000000000 ] - [ 0.012046411875000, 0.000000000000000, 0.759398351875000 ] - # 14 (Li) - [ 0.937047940000000, 0.000000000000000, -0.040622620625000 ] - [ 0.000000000000000, 0.869483630000000, 0.000000000000000 ] - [ -0.043565338125000, 0.000000000000000, 0.711009231875000 ] - # 15 (N) - [ -2.104120960000000, 0.000000000000000, -0.075375570625000 ] - [ 0.000000000000000, -2.471402790000000, 0.000000000000000 ] - [ -0.074614438125000, 0.000000000000000, -2.107647838125000 ] - # 16 (N) - [ -2.104120960000000, 0.000000000000000, -0.075375570625000 ] - [ 0.000000000000000, -2.471402790000000, 0.000000000000000 ] - [ -0.074614438125000, 0.000000000000000, -2.107647838125000 ] dielectric_constant: - [ 3.582758000000000, 0.000000000000000, -0.021396830000000 ] - [ 0.000000000000000, 3.605524500000000, 0.000000000000000 ] - [ -0.021405240000000, 0.000000000000000, 3.498003580000000 ] 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: - [ 0.0077580583010038, 0.0063097172201475, 0.0000000000000000 ] - [ -0.0077580583010038, -0.0063097172201475, 0.0000000000000000 ] - [ -0.0008662768811203, 0.0000000000000000, 0.0099624075586796 ] - [ 0.0008662768811203, 0.0000000000000000, -0.0099624075586796 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 2 pair_distance: 6.65173847 displacements: - [ 0.0077580583010038, 0.0063097172201475, 0.0000000000000000 ] - [ -0.0077580583010038, -0.0063097172201475, 0.0000000000000000 ] - [ -0.0008662768811203, 0.0000000000000000, 0.0099624075586796 ] - [ 0.0008662768811203, 0.0000000000000000, -0.0099624075586796 ] displacement_ids: [ 59, 60, 61, 62 ] - 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