# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ab44d71c-acb2-4fea-bdc7-b8ac1a147b1c/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 Li3BN2 / I4_1/amd (141) / materials id 5914](https://mdr.nims.go.jp/datasets/7927c6cf-c917-446c-8957-c631b1491786) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.281250130000000, 3.281250130000000, 5.086142210000000 ] # a - [ 3.281250130000000, -3.281250130000000, 5.086142210000000 ] # b - [ 3.281250130000000, 3.281250130000000, -5.086142210000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.374337253027560, 0.374337253027560, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.124337253027560, 0.624337253027560, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.375662746972440, 0.875662746972440, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.625662746972440, 0.625662746972440, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.224918924546043, 0.224918924546043, 0.449837849092086 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.525081075453957, 0.474918924546043, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.974918924546043, 0.025081075453957, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.775081075453957, 0.775081075453957, 0.550162150907914 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.525081075453957, 0.025081075453957, 0.050162150907914 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.224918924546043, 0.775081075453957, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.775081075453957, 0.224918924546043, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.974918924546043, 0.474918924546043, 0.949837849092086 ] mass: 6.941000 - symbol: B # 13 coordinates: [ 0.145957148824197, 0.145957148824197, 0.000000000000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.895957148824197, 0.395957148824197, 0.500000000000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.604042851175803, 0.104042851175803, 0.500000000000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.854042851175803, 0.854042851175803, 0.000000000000000 ] mass: 10.811000 - symbol: N # 17 coordinates: [ 0.151139521764341, 0.946240682721217, 0.795101160956876 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.106038360807465, 0.401139521764341, 0.704898839043124 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.696240682721218, 0.401139521764341, 0.295101160956877 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.598860478235659, 0.303759317278782, 0.704898839043123 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.598860478235659, 0.893961639192535, 0.295101160956876 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.643961639192536, 0.848860478235659, 0.795101160956877 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.053759317278783, 0.848860478235659, 0.204898839043124 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.151139521764341, 0.356038360807464, 0.204898839043123 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.152380946343764, 0.098306335009064 ] # a* - [ 0.152380946343764, 0.000000000000000, 0.098306335009064 ] # b* - [ 0.152380946343764, 0.152380946343764, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.562500260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.562500260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.172284420000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374337253027560 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.124337253027560 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375662746972440 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125662746972440 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.224918924546043, 0.224918924546043, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.224918924546043, 0.275081075453957, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.775081075453957, 0.724918924546043, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.775081075453957, 0.775081075453957, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.775081075453957, 0.275081075453957, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.775081075453957, 0.224918924546043, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.224918924546043, 0.775081075453957, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.224918924546043, 0.724918924546043, 0.250000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.874337253027560 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624337253027560 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875662746972440 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625662746972440 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.724918924546043, 0.724918924546043, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.724918924546043, 0.775081075453957, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.275081075453957, 0.224918924546043, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.275081075453957, 0.275081075453957, 0.500000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.275081075453957, 0.775081075453957, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.275081075453957, 0.724918924546043, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.724918924546043, 0.275081075453957, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.724918924546043, 0.224918924546043, 0.750000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: B # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145957148824197 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.395957148824197 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.104042851175803 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.354042851175803 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.500000000000000, 0.500000000000000, 0.645957148824197 ] mass: 10.811000 reduced_to: 25 - symbol: B # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.895957148824197 ] mass: 10.811000 reduced_to: 26 - symbol: B # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.604042851175803 ] mass: 10.811000 reduced_to: 27 - symbol: B # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854042851175803 ] mass: 10.811000 reduced_to: 28 - symbol: N # 33 coordinates: [ 0.795101160956876, 0.000000000000000, 0.151139521764341 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.000000000000000, 0.704898839043124, 0.401139521764341 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.000000000000000, 0.295101160956877, 0.401139521764341 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.204898839043123, 0.500000000000000, 0.098860478235659 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.795101160956876, 0.500000000000000, 0.098860478235659 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.500000000000000, 0.295101160956877, 0.348860478235659 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.500000000000000, 0.704898839043124, 0.348860478235659 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.204898839043123, 0.000000000000000, 0.151139521764341 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.295101160956877, 0.500000000000000, 0.651139521764341 ] mass: 14.006700 reduced_to: 33 - symbol: N # 42 coordinates: [ 0.500000000000000, 0.204898839043123, 0.901139521764341 ] mass: 14.006700 reduced_to: 34 - symbol: N # 43 coordinates: [ 0.500000000000000, 0.795101160956876, 0.901139521764341 ] mass: 14.006700 reduced_to: 35 - symbol: N # 44 coordinates: [ 0.704898839043124, 0.000000000000000, 0.598860478235659 ] mass: 14.006700 reduced_to: 36 - symbol: N # 45 coordinates: [ 0.295101160956877, 0.000000000000000, 0.598860478235659 ] mass: 14.006700 reduced_to: 37 - symbol: N # 46 coordinates: [ 0.000000000000000, 0.795101160956876, 0.848860478235659 ] mass: 14.006700 reduced_to: 38 - symbol: N # 47 coordinates: [ 0.000000000000000, 0.204898839043123, 0.848860478235659 ] mass: 14.006700 reduced_to: 39 - symbol: N # 48 coordinates: [ 0.704898839043124, 0.500000000000000, 0.651139521764341 ] mass: 14.006700 reduced_to: 40supercell: lattice: - [ 6.562500260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.562500260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.172284420000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374337253027560 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.124337253027560 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375662746972440 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125662746972440 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.224918924546043, 0.224918924546043, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.224918924546043, 0.275081075453957, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.775081075453957, 0.724918924546043, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.775081075453957, 0.775081075453957, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.775081075453957, 0.275081075453957, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.775081075453957, 0.224918924546043, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.224918924546043, 0.775081075453957, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.224918924546043, 0.724918924546043, 0.250000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.874337253027560 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624337253027560 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875662746972440 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625662746972440 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.724918924546043, 0.724918924546043, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.724918924546043, 0.775081075453957, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.275081075453957, 0.224918924546043, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.275081075453957, 0.275081075453957, 0.500000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.275081075453957, 0.775081075453957, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.275081075453957, 0.724918924546043, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.724918924546043, 0.275081075453957, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.724918924546043, 0.224918924546043, 0.750000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: B # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145957148824197 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.395957148824197 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.104042851175803 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.354042851175803 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.500000000000000, 0.500000000000000, 0.645957148824197 ] mass: 10.811000 reduced_to: 25 - symbol: B # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.895957148824197 ] mass: 10.811000 reduced_to: 26 - symbol: B # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.604042851175803 ] mass: 10.811000 reduced_to: 27 - symbol: B # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854042851175803 ] mass: 10.811000 reduced_to: 28 - symbol: N # 33 coordinates: [ 0.795101160956876, 0.000000000000000, 0.151139521764341 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.000000000000000, 0.704898839043124, 0.401139521764341 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.000000000000000, 0.295101160956877, 0.401139521764341 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.204898839043123, 0.500000000000000, 0.098860478235659 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.795101160956876, 0.500000000000000, 0.098860478235659 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.500000000000000, 0.295101160956877, 0.348860478235659 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.500000000000000, 0.704898839043124, 0.348860478235659 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.204898839043123, 0.000000000000000, 0.151139521764341 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.295101160956877, 0.500000000000000, 0.651139521764341 ] mass: 14.006700 reduced_to: 33 - symbol: N # 42 coordinates: [ 0.500000000000000, 0.204898839043123, 0.901139521764341 ] mass: 14.006700 reduced_to: 34 - symbol: N # 43 coordinates: [ 0.500000000000000, 0.795101160956876, 0.901139521764341 ] mass: 14.006700 reduced_to: 35 - symbol: N # 44 coordinates: [ 0.704898839043124, 0.000000000000000, 0.598860478235659 ] mass: 14.006700 reduced_to: 36 - symbol: N # 45 coordinates: [ 0.295101160956877, 0.000000000000000, 0.598860478235659 ] mass: 14.006700 reduced_to: 37 - symbol: N # 46 coordinates: [ 0.000000000000000, 0.795101160956876, 0.848860478235659 ] mass: 14.006700 reduced_to: 38 - symbol: N # 47 coordinates: [ 0.000000000000000, 0.204898839043123, 0.848860478235659 ] mass: 14.006700 reduced_to: 39 - symbol: N # 48 coordinates: [ 0.704898839043124, 0.500000000000000, 0.651139521764341 ] mass: 14.006700 reduced_to: 40nac: born_effective_charge: - # 1 (Li) - [ 0.938503518333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.531875768333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.264676840000000 ] - # 2 (Li) - [ 1.531875768333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.938503518333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.264676840000000 ] - # 3 (Li) - [ 0.938503518333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.531875768333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.264676840000000 ] - # 4 (Li) - [ 1.531875768333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.938503518333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.264676840000000 ] - # 5 (Li) - [ 0.859472698333333, -0.040602060000000, -0.208880890000000 ] - [ -0.040602060000000, 0.859472698333333, 0.208880890000000 ] - [ -0.073241570000000, 0.073241570000000, 0.920874730000000 ] - # 6 (Li) - [ 0.859472698333333, 0.040602060000000, 0.208880890000000 ] - [ 0.040602060000000, 0.859472698333333, 0.208880890000000 ] - [ 0.073241570000000, 0.073241570000000, 0.920874730000000 ] - # 7 (Li) - [ 0.859472698333333, 0.040602060000000, -0.208880890000000 ] - [ 0.040602060000000, 0.859472698333333, -0.208880890000000 ] - [ -0.073241570000000, -0.073241570000000, 0.920874730000000 ] - # 8 (Li) - [ 0.859472698333333, -0.040602060000000, 0.208880890000000 ] - [ -0.040602060000000, 0.859472698333333, -0.208880890000000 ] - [ 0.073241570000000, -0.073241570000000, 0.920874730000000 ] - # 9 (Li) - [ 0.859472698333333, -0.040602060000000, -0.208880890000000 ] - [ -0.040602060000000, 0.859472698333333, 0.208880890000000 ] - [ -0.073241570000000, 0.073241570000000, 0.920874730000000 ] - # 10 (Li) - [ 0.859472698333333, 0.040602060000000, 0.208880890000000 ] - [ 0.040602060000000, 0.859472698333333, 0.208880890000000 ] - [ 0.073241570000000, 0.073241570000000, 0.920874730000000 ] - # 11 (Li) - [ 0.859472698333333, 0.040602060000000, -0.208880890000000 ] - [ 0.040602060000000, 0.859472698333333, -0.208880890000000 ] - [ -0.073241570000000, -0.073241570000000, 0.920874730000000 ] - # 12 (Li) - [ 0.859472698333333, -0.040602060000000, 0.208880890000000 ] - [ -0.040602060000000, 0.859472698333333, -0.208880890000000 ] - [ 0.073241570000000, -0.073241570000000, 0.920874730000000 ] - # 13 (B) - [ 2.614343858333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.124355688333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.173629420000000 ] - # 14 (B) - [ 0.124355688333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.614343858333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.173629420000000 ] - # 15 (B) - [ 2.614343858333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.124355688333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.173629420000000 ] - # 16 (B) - [ 0.124355688333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.614343858333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.173629420000000 ] - # 17 (N) - [ -2.720902021666666, 0.000000000000000, 0.021778070000000 ] - [ 0.000000000000000, -1.602582791666668, 0.000000000000000 ] - [ -0.014491660000000, 0.000000000000000, -1.640027860000002 ] - # 18 (N) - [ -1.602582791666668, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.720902021666666, -0.021778070000000 ] - [ 0.000000000000000, 0.014491660000000, -1.640027860000002 ] - # 19 (N) - [ -1.602582791666668, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.720902021666666, 0.021778070000000 ] - [ 0.000000000000000, -0.014491660000000, -1.640027860000002 ] - # 20 (N) - [ -2.720902021666666, 0.000000000000000, 0.021778070000000 ] - [ 0.000000000000000, -1.602582791666668, 0.000000000000000 ] - [ -0.014491660000000, 0.000000000000000, -1.640027860000002 ] - # 21 (N) - [ -2.720902021666666, 0.000000000000000, -0.021778070000000 ] - [ 0.000000000000000, -1.602582791666668, 0.000000000000000 ] - [ 0.014491660000000, 0.000000000000000, -1.640027860000002 ] - # 22 (N) - [ -1.602582791666668, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.720902021666666, -0.021778070000000 ] - [ 0.000000000000000, 0.014491660000000, -1.640027860000002 ] - # 23 (N) - [ -1.602582791666668, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.720902021666666, 0.021778070000000 ] - [ 0.000000000000000, -0.014491660000000, -1.640027860000002 ] - # 24 (N) - [ -2.720902021666666, 0.000000000000000, -0.021778070000000 ] - [ 0.000000000000000, -1.602582791666668, 0.000000000000000 ] - [ 0.014491660000000, 0.000000000000000, -1.640027860000002 ] dielectric_constant: - [ 3.926415630000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.926415630000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.847640759999999 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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