# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/afb20b6a-852b-479b-a697-78b1972c2b6c/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 phonopy: version: "2.24.2" 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: [ 0.374337640000003, 0.374337640000003, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.124337640000003, 0.624337640000003, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.375662359999997, 0.875662359999997, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.625662359999997, 0.625662359999997, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.224919009999993, 0.224919009999993, 0.449838019999986 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.525080990000007, 0.474919009999993, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.974919009999993, 0.025080990000007, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.775080990000007, 0.775080990000007, 0.550161980000014 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.525080990000007, 0.025080990000007, 0.050161980000014 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.224919009999993, 0.775080990000007, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.775080990000007, 0.224919009999993, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.974919009999993, 0.474919009999993, 0.949838019999986 ] mass: 6.941000 - symbol: B # 13 coordinates: [ 0.145957190000002, 0.145957190000002, 0.000000000000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.895957190000002, 0.395957190000002, 0.500000000000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.604042809999998, 0.104042809999998, 0.500000000000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.854042809999998, 0.854042809999998, 0.000000000000000 ] mass: 10.811000 - symbol: N # 17 coordinates: [ 0.151139250000002, 0.946240139999997, 0.795100889999995 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.106038360000007, 0.401139250000002, 0.704899110000005 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.696240139999997, 0.401139250000002, 0.295100889999995 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.598860749999998, 0.303759860000003, 0.704899110000005 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.598860749999998, 0.893961639999993, 0.295100889999995 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.643961639999993, 0.848860749999998, 0.795100889999995 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.053759860000003, 0.848860749999998, 0.204899110000005 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.151139250000002, 0.356038360000007, 0.204899110000005 ] 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, 0.374337640000003 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.124337640000003 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375662359999997 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125662359999997 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.224919009999993, 0.224919009999993, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.224919009999993, 0.275080990000007, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.775080990000007, 0.724919009999993, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.775080990000007, 0.775080990000007, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.775080990000007, 0.275080990000007, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.775080990000007, 0.224919009999993, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.224919009999993, 0.775080990000007, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.224919009999993, 0.724919009999993, 0.250000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.874337640000003 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624337640000003 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875662359999997 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625662359999997 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.724919009999993, 0.724919009999993, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.724919009999993, 0.775080990000007, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.275080990000007, 0.224919009999993, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.275080990000007, 0.275080990000007, 0.500000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.275080990000007, 0.775080990000007, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.275080990000007, 0.724919009999993, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.724919009999993, 0.275080990000007, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.724919009999993, 0.224919009999993, 0.750000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: B # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145957190000002 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.395957190000002 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.104042809999998 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.354042809999998 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.500000000000000, 0.500000000000000, 0.645957190000002 ] mass: 10.811000 reduced_to: 25 - symbol: B # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.895957190000002 ] mass: 10.811000 reduced_to: 26 - symbol: B # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.604042809999998 ] mass: 10.811000 reduced_to: 27 - symbol: B # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854042809999998 ] mass: 10.811000 reduced_to: 28 - symbol: N # 33 coordinates: [ 0.795100889999995, 0.000000000000000, 0.151139250000002 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.000000000000000, 0.704899110000005, 0.401139250000002 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.000000000000000, 0.295100889999995, 0.401139250000002 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.204899110000005, 0.500000000000000, 0.098860749999998 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.795100889999995, 0.500000000000000, 0.098860749999998 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.500000000000000, 0.295100889999995, 0.348860749999998 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.500000000000000, 0.704899110000005, 0.348860749999998 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.204899110000005, 0.000000000000000, 0.151139250000002 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.295100889999995, 0.500000000000000, 0.651139250000002 ] mass: 14.006700 reduced_to: 33 - symbol: N # 42 coordinates: [ 0.500000000000000, 0.204899110000005, 0.901139250000002 ] mass: 14.006700 reduced_to: 34 - symbol: N # 43 coordinates: [ 0.500000000000000, 0.795100889999995, 0.901139250000002 ] mass: 14.006700 reduced_to: 35 - symbol: N # 44 coordinates: [ 0.704899110000005, 0.000000000000000, 0.598860749999998 ] mass: 14.006700 reduced_to: 36 - symbol: N # 45 coordinates: [ 0.295100889999995, 0.000000000000000, 0.598860749999998 ] mass: 14.006700 reduced_to: 37 - symbol: N # 46 coordinates: [ 0.000000000000000, 0.795100889999995, 0.848860749999998 ] mass: 14.006700 reduced_to: 38 - symbol: N # 47 coordinates: [ 0.000000000000000, 0.204899110000005, 0.848860749999998 ] mass: 14.006700 reduced_to: 39 - symbol: N # 48 coordinates: [ 0.704899110000005, 0.500000000000000, 0.651139250000002 ] 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, 0.374337640000003 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.124337640000003 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375662359999997 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125662359999997 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.224919009999993, 0.224919009999993, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.224919009999993, 0.275080990000007, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.775080990000007, 0.724919009999993, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.775080990000007, 0.775080990000007, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.775080990000007, 0.275080990000007, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.775080990000007, 0.224919009999993, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.224919009999993, 0.775080990000007, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.224919009999993, 0.724919009999993, 0.250000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.874337640000003 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624337640000003 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875662359999997 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625662359999997 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.724919009999993, 0.724919009999993, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.724919009999993, 0.775080990000007, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.275080990000007, 0.224919009999993, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.275080990000007, 0.275080990000007, 0.500000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.275080990000007, 0.775080990000007, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.275080990000007, 0.724919009999993, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.724919009999993, 0.275080990000007, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.724919009999993, 0.224919009999993, 0.750000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: B # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145957190000002 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.395957190000002 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.104042809999998 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.354042809999998 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.500000000000000, 0.500000000000000, 0.645957190000002 ] mass: 10.811000 reduced_to: 25 - symbol: B # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.895957190000002 ] mass: 10.811000 reduced_to: 26 - symbol: B # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.604042809999998 ] mass: 10.811000 reduced_to: 27 - symbol: B # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854042809999998 ] mass: 10.811000 reduced_to: 28 - symbol: N # 33 coordinates: [ 0.795100889999995, 0.000000000000000, 0.151139250000002 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.000000000000000, 0.704899110000005, 0.401139250000002 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.000000000000000, 0.295100889999995, 0.401139250000002 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.204899110000005, 0.500000000000000, 0.098860749999998 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.795100889999995, 0.500000000000000, 0.098860749999998 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.500000000000000, 0.295100889999995, 0.348860749999998 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.500000000000000, 0.704899110000005, 0.348860749999998 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.204899110000005, 0.000000000000000, 0.151139250000002 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.295100889999995, 0.500000000000000, 0.651139250000002 ] mass: 14.006700 reduced_to: 33 - symbol: N # 42 coordinates: [ 0.500000000000000, 0.204899110000005, 0.901139250000002 ] mass: 14.006700 reduced_to: 34 - symbol: N # 43 coordinates: [ 0.500000000000000, 0.795100889999995, 0.901139250000002 ] mass: 14.006700 reduced_to: 35 - symbol: N # 44 coordinates: [ 0.704899110000005, 0.000000000000000, 0.598860749999998 ] mass: 14.006700 reduced_to: 36 - symbol: N # 45 coordinates: [ 0.295100889999995, 0.000000000000000, 0.598860749999998 ] mass: 14.006700 reduced_to: 37 - symbol: N # 46 coordinates: [ 0.000000000000000, 0.795100889999995, 0.848860749999998 ] mass: 14.006700 reduced_to: 38 - symbol: N # 47 coordinates: [ 0.000000000000000, 0.204899110000005, 0.848860749999998 ] mass: 14.006700 reduced_to: 39 - symbol: N # 48 coordinates: [ 0.704899110000005, 0.500000000000000, 0.651139250000002 ] 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: 14.399652dataset: displacements: - # 1 - [ 0.0257249834304086, -0.0150395515325901, 0.0034694548856800 ] - [ 0.0150332776596852, 0.0142661299362714, 0.0216905071275024 ] - [ -0.0058233931179399, -0.0168055009312972, -0.0241591231430716 ] - [ -0.0060952022638622, 0.0261004657990431, 0.0134764310718969 ] - [ -0.0155732814725152, -0.0238162225806056, 0.0095005497824529 ] - [ 0.0290404865151840, 0.0032355585064162, 0.0067956827554685 ] - [ 0.0041646894756101, -0.0190200761889946, -0.0228230599030144 ] - [ -0.0258629734962358, -0.0121039348689097, -0.0091978999028145 ] - [ -0.0121021359621814, -0.0111317480196892, 0.0250922795134085 ] - [ -0.0250781169366223, 0.0066790730169919, 0.0150491871722957 ] - [ 0.0061782530850828, -0.0117009335608252, -0.0269242890829418 ] - [ -0.0162083390845179, 0.0035579830431955, 0.0249926089231521 ] - [ -0.0231659187584906, -0.0186395939291289, 0.0039882008766102 ] - [ 0.0287670155200394, 0.0069917352385081, -0.0048553533779136 ] - [ 0.0024404480567637, 0.0093354252710724, -0.0284058805230618 ] - [ 0.0120288149052935, 0.0180360029721673, 0.0207366875069805 ] - [ 0.0175522254371343, -0.0234212647332180, 0.0065851150711688 ] - [ -0.0293806961335436, -0.0052581532752114, -0.0030210128835806 ] - [ 0.0126350214374327, 0.0186208609648709, 0.0198398530791577 ] - [ 0.0257759944305230, 0.0054119671566426, 0.0143634509298103 ] - [ -0.0084183047891529, -0.0207245210443399, -0.0199906571167542 ] - [ -0.0152151839995487, -0.0199833970206604, -0.0164061579711564 ] - [ -0.0206190252227776, -0.0205576432146315, 0.0072276624383251 ] - [ -0.0054950991203289, 0.0234602997456000, 0.0178722752190190 ] - [ -0.0190501813685689, 0.0073506095761421, 0.0219786061588027 ] - [ 0.0176323536266201, 0.0225439337727733, 0.0089928391309212 ] - [ 0.0099016941663199, -0.0085722394262739, -0.0269902420117957 ] - [ 0.0229674669412847, -0.0190399630030513, -0.0031583652644106 ] - [ -0.0061739829372761, 0.0131953312070355, 0.0262252772917057 ] - [ 0.0163956281860581, 0.0248773847511226, -0.0035070078883785 ] - [ 0.0192929286900324, 0.0225625686092727, -0.0043258987867477 ] - [ 0.0249714604746770, -0.0048695352898723, 0.0158969741719087 ] - [ 0.0180361414197006, -0.0195202235163260, -0.0139161228997603 ] - [ 0.0036987134617190, 0.0297011523705647, 0.0020398692577211 ] - [ 0.0182287025193491, 0.0163799714466473, 0.0173034950188711 ] - [ 0.0164910136574088, -0.0050298351954876, 0.0245509109089131 ] - [ -0.0078685103556226, 0.0206565613540502, 0.0202828256860286 ] - [ 0.0193572322567234, -0.0228447371353303, 0.0018481191998703 ] - [ -0.0298924761972459, -0.0005924660088513, 0.0024675596903511 ] - [ 0.0256463156677506, -0.0073839936220861, 0.0137019389452400 ] - [ -0.0247574106295251, -0.0140688737553409, 0.0094412610480464 ] - [ 0.0213574486724522, 0.0209364590328916, 0.0023503338842855 ] - [ -0.0220553926260700, 0.0067019137267663, -0.0192001043879683 ] - [ 0.0220837894390688, 0.0082393743885892, 0.0185585277890120 ] - [ 0.0018470279429711, -0.0299409812625033, 0.0003551461900515 ] - [ -0.0292518558620963, -0.0024029753671913, 0.0062092381181442 ] - [ -0.0293178109946533, 0.0062350245451795, 0.0012611214861365 ] - [ 0.0165081207435255, 0.0239081465368759, -0.0074754584266420 ] - # 2 - [ 0.0080812400067956, 0.0134016745537457, -0.0255947002152408 ] - [ 0.0253953802863457, -0.0088138016909141, -0.0133188422869679 ] - [ 0.0004615772617418, -0.0257650453709128, 0.0153606439795423 ] - [ 0.0037862416949379, -0.0132141643855547, -0.0266655251855097 ] - [ 0.0156779931529147, 0.0059838699747941, -0.0248675256272496 ] - [ -0.0272670117108132, -0.0068572955810497, 0.0104636308075397 ] - [ -0.0240443791902683, 0.0159279905632836, 0.0082563276322189 ] - [ -0.0051214691421890, -0.0216352536645609, 0.0201416571486983 ] - [ -0.0043758326856872, 0.0232721064925093, 0.0184190430725426 ] - [ -0.0069865545408000, 0.0155969668508426, 0.0246560881062293 ] - [ -0.0266330711085825, -0.0136596921045882, -0.0020229520342905 ] - [ -0.0235225800018533, 0.0060010146049587, 0.0176260050427623 ] - [ 0.0091092403831131, 0.0127489403546171, 0.0255829290636760 ] - [ -0.0016484473034136, -0.0277049364420937, 0.0113894301098614 ] - [ 0.0146562362781550, -0.0003455812662193, 0.0261739433740377 ] - [ 0.0024356171796867, -0.0298970337405654, 0.0004849149095558 ] - [ -0.0281109479615791, 0.0080645540605483, 0.0066886151411102 ] - 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[ 0.0049130402879393, -0.0005745854468574, -0.0295893880756826 ] - # 4 - [ -0.0025788238977202, 0.0251281069650817, 0.0161841869630810 ] - [ 0.0231081239197557, 0.0075916628560272, 0.0175607876813550 ] - [ -0.0285958981121671, 0.0039221589154730, -0.0081787089812718 ] - [ 0.0182850597362232, 0.0237577364596679, 0.0011074966165722 ] - [ 0.0165270850937418, -0.0247457185565363, 0.0038085261486447 ] - [ -0.0198968551401884, 0.0197338114708960, -0.0107094276393043 ] - [ 0.0101821948720073, -0.0085433276765332, -0.0268948779472942 ] - [ -0.0081573687280637, 0.0247459962475220, 0.0148691965200558 ] - [ 0.0257374423266357, 0.0020939358180863, 0.0152708708092512 ] - [ 0.0010011952816849, -0.0083627829203335, -0.0287934275458013 ] - [ 0.0278093849956043, 0.0075271214833181, -0.0083654377256441 ] - [ 0.0040086935294914, 0.0297073200841459, -0.0011855419034000 ] - [ -0.0136085851751283, 0.0196602359403135, -0.0181185411195958 ] - [ -0.0103622162833821, -0.0076286599595602, 0.0271003324872190 ] - 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# 101 - [ 0.0144330000000000, -0.1391752900000000, -0.0424165200000000 ] - [ -0.1027998800000000, -0.0022664300000000, -0.0206093600000000 ] - [ -0.0845975200000000, -0.2713338800000000, -0.0232709600000000 ] - [ -0.2041754400000000, 0.0020480200000000, 0.0343251500000000 ] - [ 0.1302562900000000, 0.0166237600000000, -0.1726872900000000 ] - [ 0.1269335000000000, -0.1140403300000000, -0.0138964100000000 ] - [ 0.1396890200000000, 0.1339675400000000, -0.1345099700000000 ] - [ 0.1758059500000000, 0.0850952700000000, -0.0005859000000000 ] - [ -0.0989884400000000, 0.0298788400000000, 0.0873597700000000 ] - [ 0.0080988600000000, -0.1300442000000000, -0.1930700200000000 ] - [ 0.1107956200000000, 0.0087741600000000, -0.0063532300000000 ] - [ -0.0890453100000000, 0.0925400400000000, -0.1788930700000000 ] - [ -0.0932719900000000, -0.0280236600000000, -0.0222273300000000 ] - [ 0.2506153900000000, 0.0332856100000000, -0.0011369300000000 ] - [ 0.0640635900000000, -0.2923264300000000, -0.0494586500000000 ] - 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[ -0.0478166500000000, 0.1188741100000000, 0.0064788000000000 ] - # 102 - [ -0.0230866000000000, -0.0786094400000000, -0.0485449600000000 ] - [ -0.0414138200000000, 0.0468176100000000, 0.1079053500000000 ] - [ 0.0672599500000000, 0.0792214800000000, 0.0775090700000000 ] - [ 0.0140701700000000, 0.0210178400000000, 0.1108402200000000 ] - [ -0.1025393400000000, -0.0657523100000000, 0.0755921000000000 ] - [ -0.0534286100000000, 0.0392669100000000, -0.1921367300000000 ] - [ 0.0786528200000000, 0.0003641500000000, 0.0889065800000000 ] - [ 0.0242261100000000, 0.0040095800000000, 0.1173228200000000 ] - [ -0.1187411100000000, 0.0024759000000000, -0.0125656000000000 ] - [ 0.2273314400000000, 0.1122370700000000, 0.1296262500000000 ] - [ 0.0282759000000000, 0.0092335400000000, -0.0989194600000000 ] - [ 0.1285082300000000, -0.0122778800000000, -0.0637063200000000 ] - [ -0.0300315300000000, -0.0074099800000000, -0.0305532500000000 ] - [ 0.0727122900000000, -0.0699950300000000, 0.1064253600000000 ] - 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[ -0.0993740700000000, -0.8702115800000001, -0.0981906200000000 ] - [ -0.6058493400000000, -0.0519093200000000, 0.0390433500000000 ] - # 103 - [ -0.0376102700000000, -0.2061007900000000, -0.0111941700000000 ] - [ 0.1362878800000000, 0.0386686000000000, -0.0728901500000000 ] - [ 0.0203136200000000, -0.0800576200000000, 0.0699053600000000 ] - [ -0.0516916300000000, -0.0284174700000000, 0.0529133800000000 ] - [ 0.0391084800000000, 0.0695834300000000, -0.1324793000000000 ] - [ -0.0167684300000000, 0.1066069300000000, 0.1031592000000000 ] - [ -0.1354059200000000, -0.0127464600000000, 0.1074060800000000 ] - [ -0.1064141400000000, 0.0702848000000000, -0.0481827100000000 ] - [ -0.0197735700000000, -0.0235187500000000, 0.1225725100000000 ] - [ 0.0506962000000000, -0.0387291900000000, 0.1059896100000000 ] - [ 0.0295499400000000, 0.0633442500000000, -0.0033318100000000 ] - [ 0.1059040500000000, -0.0629110000000000, -0.0616709300000000 ] - [ -0.1022081100000000, -0.1646661700000000, -0.0318511800000000 ] - 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