# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/66cc6e39-2f3a-4394-9b08-46ce0bad748c/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 PbCO3 / Pnma (62) / materials id 19893](https://mdr.nims.go.jp/datasets/c71293cb-fa13-46fe-9bbe-a83cc72d5b8d) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.059691000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.163979710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.497903680000000 ] # c points: - symbol: C # 1 coordinates: [ 0.912142660000007, 0.250000000000000, 0.740258830000001 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.087857339999993, 0.750000000000000, 0.259741169999999 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.412142660000007, 0.250000000000000, 0.759741169999999 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.587857339999993, 0.750000000000000, 0.240258830000001 ] mass: 12.010700 - symbol: O # 5 coordinates: [ 0.409589000000000, 0.467380830000008, 0.683118140000005 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.590411000000000, 0.967380830000008, 0.316881859999995 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.909589000000000, 0.032619169999992, 0.816881859999995 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.090411000000000, 0.532619169999992, 0.183118140000005 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.596686060000007, 0.750000000000000, 0.087807260000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.403313939999993, 0.250000000000000, 0.912192740000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.096686060000007, 0.750000000000000, 0.412192740000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.903313939999993, 0.250000000000000, 0.587807260000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.590411000000000, 0.532619169999992, 0.316881859999995 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.409589000000000, 0.032619169999992, 0.683118140000005 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.090411000000000, 0.967380830000008, 0.183118140000005 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.909589000000000, 0.467380830000008, 0.816881859999995 ] mass: 15.999400 - symbol: Pb # 17 coordinates: [ 0.754136590000002, 0.250000000000000, 0.083114640000001 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.245863409999998, 0.750000000000000, 0.916885359999999 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.254136590000002, 0.250000000000000, 0.416885359999999 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.745863409999998, 0.750000000000000, 0.583114640000001 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.165024916286986, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.193649095495768, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.117676080790786 ] # c*unit_cell: lattice: - [ 6.059691000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.163979710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.497903680000000 ] # c points: - symbol: C # 1 coordinates: [ 0.912142660000007, 0.250000000000000, 0.740258830000001 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.087857339999993, 0.750000000000000, 0.259741169999999 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.412142660000007, 0.250000000000000, 0.759741169999999 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.587857339999993, 0.750000000000000, 0.240258830000001 ] mass: 12.010700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.409589000000000, 0.467380830000008, 0.683118140000005 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.590411000000000, 0.967380830000008, 0.316881859999995 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.909589000000000, 0.032619169999992, 0.816881859999995 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.090411000000000, 0.532619169999992, 0.183118140000005 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.596686060000007, 0.750000000000000, 0.087807260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.403313939999993, 0.250000000000000, 0.912192740000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.096686060000007, 0.750000000000000, 0.412192740000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.903313939999993, 0.250000000000000, 0.587807260000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.590411000000000, 0.532619169999992, 0.316881859999995 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.409589000000000, 0.032619169999992, 0.683118140000005 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.090411000000000, 0.967380830000008, 0.183118140000005 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.909589000000000, 0.467380830000008, 0.816881859999995 ] mass: 15.999400 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.754136590000002, 0.250000000000000, 0.083114640000001 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.245863409999998, 0.750000000000000, 0.916885359999999 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.254136590000002, 0.250000000000000, 0.416885359999999 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.745863409999998, 0.750000000000000, 0.583114640000001 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 12.119382000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.327959419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.497903680000000 ] # c points: - symbol: C # 1 coordinates: [ 0.456071330000003, 0.125000000000000, 0.740258830000001 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.956071330000003, 0.125000000000000, 0.740258830000001 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.456071330000003, 0.625000000000000, 0.740258830000001 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.956071330000003, 0.625000000000000, 0.740258830000001 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.043928669999996, 0.375000000000000, 0.259741169999999 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.543928669999996, 0.375000000000000, 0.259741169999999 ] mass: 12.010700 reduced_to: 5 - symbol: C # 7 coordinates: [ 0.043928669999996, 0.875000000000000, 0.259741169999999 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.543928669999996, 0.875000000000000, 0.259741169999999 ] mass: 12.010700 reduced_to: 5 - symbol: C # 9 coordinates: [ 0.206071330000003, 0.125000000000000, 0.759741169999999 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.706071330000003, 0.125000000000000, 0.759741169999999 ] mass: 12.010700 reduced_to: 9 - symbol: C # 11 coordinates: [ 0.206071330000003, 0.625000000000000, 0.759741169999999 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.706071330000003, 0.625000000000000, 0.759741169999999 ] mass: 12.010700 reduced_to: 9 - symbol: C # 13 coordinates: [ 0.293928669999997, 0.375000000000000, 0.240258830000001 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.793928669999997, 0.375000000000000, 0.240258830000001 ] mass: 12.010700 reduced_to: 13 - symbol: C # 15 coordinates: [ 0.293928669999997, 0.875000000000000, 0.240258830000001 ] mass: 12.010700 reduced_to: 13 - symbol: C # 16 coordinates: [ 0.793928669999997, 0.875000000000000, 0.240258830000001 ] mass: 12.010700 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.204794500000000, 0.233690415000004, 0.683118140000005 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.704794500000000, 0.233690415000004, 0.683118140000005 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.204794500000000, 0.733690415000004, 0.683118140000005 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.704794500000000, 0.733690415000004, 0.683118140000005 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.295205500000000, 0.483690415000004, 0.316881859999995 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.795205500000000, 0.483690415000004, 0.316881859999995 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.295205500000000, 0.983690415000004, 0.316881859999995 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.795205500000000, 0.983690415000004, 0.316881859999995 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.454794500000000, 0.016309584999996, 0.816881859999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.954794500000000, 0.016309584999996, 0.816881859999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.454794500000000, 0.516309584999996, 0.816881859999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.954794500000000, 0.516309584999996, 0.816881859999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.045205500000000, 0.266309584999996, 0.183118140000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.545205500000000, 0.266309584999996, 0.183118140000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.045205500000000, 0.766309584999996, 0.183118140000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.545205500000000, 0.766309584999996, 0.183118140000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.298343030000004, 0.375000000000000, 0.087807260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.798343030000004, 0.375000000000000, 0.087807260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.298343030000004, 0.875000000000000, 0.087807260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.798343030000004, 0.875000000000000, 0.087807260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.201656969999996, 0.125000000000000, 0.912192740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.701656969999996, 0.125000000000000, 0.912192740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.201656969999996, 0.625000000000000, 0.912192740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.701656969999996, 0.625000000000000, 0.912192740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.048343030000003, 0.375000000000000, 0.412192740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.548343030000004, 0.375000000000000, 0.412192740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.048343030000003, 0.875000000000000, 0.412192740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.548343030000004, 0.875000000000000, 0.412192740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.451656969999996, 0.125000000000000, 0.587807260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.951656969999996, 0.125000000000000, 0.587807260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.451656969999996, 0.625000000000000, 0.587807260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.951656969999996, 0.625000000000000, 0.587807260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.295205500000000, 0.266309584999996, 0.316881859999995 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.795205500000000, 0.266309584999996, 0.316881859999995 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.295205500000000, 0.766309584999996, 0.316881859999995 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.795205500000000, 0.766309584999996, 0.316881859999995 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.204794500000000, 0.016309584999996, 0.683118140000005 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.704794500000000, 0.016309584999996, 0.683118140000005 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.204794500000000, 0.516309584999996, 0.683118140000005 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.704794500000000, 0.516309584999996, 0.683118140000005 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.045205500000000, 0.483690415000004, 0.183118140000005 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.545205500000000, 0.483690415000004, 0.183118140000005 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.045205500000000, 0.983690415000004, 0.183118140000005 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.545205500000000, 0.983690415000004, 0.183118140000005 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.454794500000000, 0.233690415000004, 0.816881859999995 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.954794500000000, 0.233690415000004, 0.816881859999995 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.454794500000000, 0.733690415000004, 0.816881859999995 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.954794500000000, 0.733690415000004, 0.816881859999995 ] mass: 15.999400 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.377068295000001, 0.125000000000000, 0.083114640000001 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.877068295000001, 0.125000000000000, 0.083114640000001 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.377068295000001, 0.625000000000000, 0.083114640000001 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.877068295000001, 0.625000000000000, 0.083114640000001 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.122931704999999, 0.375000000000000, 0.916885359999999 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.622931704999999, 0.375000000000000, 0.916885359999999 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.122931704999999, 0.875000000000000, 0.916885359999999 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 72 coordinates: [ 0.622931704999999, 0.875000000000000, 0.916885359999999 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 73 coordinates: [ 0.127068295000001, 0.125000000000000, 0.416885359999999 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.627068295000001, 0.125000000000000, 0.416885359999999 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.127068295000001, 0.625000000000000, 0.416885359999999 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.627068295000001, 0.625000000000000, 0.416885359999999 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.372931704999999, 0.375000000000000, 0.583114640000001 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 78 coordinates: [ 0.872931704999999, 0.375000000000000, 0.583114640000001 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 79 coordinates: [ 0.372931704999999, 0.875000000000000, 0.583114640000001 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 80 coordinates: [ 0.872931704999999, 0.875000000000000, 0.583114640000001 ] mass: 207.200000 reduced_to: 77nac: born_effective_charge: - # 1 (C) - [ -0.077588178000000, 0.000000000000000, -0.125310590000000 ] - [ 0.000000000000000, 3.137173320000000, 0.000000000000000 ] - [ 0.042203110000000, 0.000000000000000, 3.145917640000000 ] - # 2 (C) - [ -0.077588178000000, 0.000000000000000, -0.125310590000000 ] - [ 0.000000000000000, 3.137173320000000, 0.000000000000000 ] - [ 0.042203110000000, 0.000000000000000, 3.145917640000000 ] - # 3 (C) - [ -0.077588178000000, 0.000000000000000, 0.125310590000000 ] - [ 0.000000000000000, 3.137173320000000, 0.000000000000000 ] - [ -0.042203110000000, 0.000000000000000, 3.145917640000000 ] - # 4 (C) - [ -0.077588178000000, 0.000000000000000, 0.125310590000000 ] - [ 0.000000000000000, 3.137173320000000, 0.000000000000000 ] - [ -0.042203110000000, 0.000000000000000, 3.145917640000000 ] - # 5 (O) - [ -0.985011468000000, -0.167278950000000, 0.091360940000000 ] - [ -0.241050530000000, -2.553431360000000, 0.281414840000000 ] - [ 0.192106420000000, 0.344801100000000, -2.086948480000000 ] - # 6 (O) - [ -0.985011468000000, 0.167278950000000, 0.091360940000000 ] - [ 0.241050530000000, -2.553431360000000, -0.281414840000000 ] - [ 0.192106420000000, -0.344801100000000, -2.086948480000000 ] - # 7 (O) - [ -0.985011468000000, 0.167278950000000, -0.091360940000000 ] - [ 0.241050530000000, -2.553431360000000, 0.281414840000000 ] - [ -0.192106420000000, 0.344801100000000, -2.086948480000000 ] - # 8 (O) - [ -0.985011468000000, -0.167278950000000, -0.091360940000000 ] - [ -0.241050530000000, -2.553431360000000, -0.281414840000000 ] - [ -0.192106420000000, -0.344801100000000, -2.086948480000000 ] - # 9 (O) - [ -1.042332438000000, 0.000000000000000, -0.368959580000000 ] - [ 0.000000000000000, -1.763400490000000, 0.000000000000000 ] - [ -0.353745020000000, 0.000000000000000, -2.690053100000000 ] - # 10 (O) - [ -1.042332438000000, 0.000000000000000, -0.368959580000000 ] - [ 0.000000000000000, -1.763400490000000, 0.000000000000000 ] - [ -0.353745020000000, 0.000000000000000, -2.690053100000000 ] - # 11 (O) - [ -1.042332438000000, 0.000000000000000, 0.368959580000000 ] - [ 0.000000000000000, -1.763400490000000, 0.000000000000000 ] - [ 0.353745020000000, 0.000000000000000, -2.690053100000000 ] - # 12 (O) - [ -1.042332438000000, 0.000000000000000, 0.368959580000000 ] - [ 0.000000000000000, -1.763400490000000, 0.000000000000000 ] - [ 0.353745020000000, 0.000000000000000, -2.690053100000000 ] - # 13 (O) - [ -0.985011468000000, -0.167278950000000, 0.091360940000000 ] - [ -0.241050530000000, -2.553431360000000, 0.281414840000000 ] - [ 0.192106420000000, 0.344801100000000, -2.086948480000000 ] - # 14 (O) - [ -0.985011468000000, 0.167278950000000, 0.091360940000000 ] - [ 0.241050530000000, -2.553431360000000, -0.281414840000000 ] - [ 0.192106420000000, -0.344801100000000, -2.086948480000000 ] - # 15 (O) - [ -0.985011468000000, 0.167278950000000, -0.091360940000000 ] - [ 0.241050530000000, -2.553431360000000, 0.281414840000000 ] - [ -0.192106420000000, 0.344801100000000, -2.086948480000000 ] - # 16 (O) - [ -0.985011468000000, -0.167278950000000, -0.091360940000000 ] - [ -0.241050530000000, -2.553431360000000, -0.281414840000000 ] - [ -0.192106420000000, -0.344801100000000, -2.086948480000000 ] - # 17 (Pb) - [ 3.089943552000000, 0.000000000000000, -0.174394070000000 ] - [ 0.000000000000000, 3.733089890000000, 0.000000000000000 ] - [ -0.009583420000000, 0.000000000000000, 3.718032420000000 ] - # 18 (Pb) - [ 3.089943552000000, 0.000000000000000, -0.174394070000000 ] - [ 0.000000000000000, 3.733089890000000, 0.000000000000000 ] - [ -0.009583420000000, 0.000000000000000, 3.718032420000000 ] - # 19 (Pb) - [ 3.089943552000000, 0.000000000000000, 0.174394070000000 ] - [ 0.000000000000000, 3.733089890000000, 0.000000000000000 ] - [ 0.009583420000000, 0.000000000000000, 3.718032420000000 ] - # 20 (Pb) - [ 3.089943552000000, 0.000000000000000, 0.174394070000000 ] - [ 0.000000000000000, 3.733089890000000, 0.000000000000000 ] - [ 0.009583420000000, 0.000000000000000, 3.718032420000000 ] dielectric_constant: - [ 3.367500830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.631479700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.623700820000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0105562978822519, -0.0152123622333282, -0.0236039956427546 ] - [ 0.0012815970319280, -0.0028334958979243, 0.0298383781403112 ] - [ 0.0250991841039307, 0.0043403287633612, -0.0158490537112767 ] - [ 0.0195440497038144, -0.0149550475512650, -0.0171574087179339 ] - [ 0.0110674484794597, 0.0121187263244023, -0.0251127070708983 ] - [ 0.0054937922722864, -0.0138732947455973, -0.0260259474250362 ] - [ -0.0062184243101504, -0.0001814717687815, -0.0293478835198736 ] - [ 0.0278059653316232, 0.0097133569705684, 0.0056990339829552 ] - [ -0.0265166170343624, 0.0138318983533951, -0.0023553362805147 ] - [ -0.0169164514006182, -0.0021687381719829, -0.0246805641497902 ] - [ 0.0224355655755200, -0.0191812892660132, -0.0053594346157095 ] - [ 0.0236090490046190, 0.0127854478790943, 0.0133845107354906 ] - 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[ 0.8999335000000001, 0.6876715000000000, -0.8968133300000000 ] - [ -0.0909512000000000, -0.8220905199999999, -0.1735992700000000 ] - [ 0.2049753700000000, -1.0285548799999999, 1.1815496799999998 ] - [ -0.8035768799999999, 0.7970968700000000, 0.7664257099999999 ] - [ -0.0882652900000000, 1.2441881400000001, -1.9088576000000002 ] - [ -0.3275183300000000, -1.2091456899999999, 1.1814055900000000 ] - [ -0.9302352200000000, 0.0145832500000000, -0.5452338400000001 ] - [ -0.3581743900000000, 0.7330096300000000, 0.8370477300000000 ] - [ -0.4896213100000000, 2.1410596399999999, 1.5187460699999999 ] - [ 0.4863412900000000, -2.1698890700000000, 2.0246471300000000 ] - [ 0.5573206300000000, 1.6138235600000002, 1.2568457000000000 ] - [ -0.2411157900000000, -1.1239715499999998, 1.3746017499999998 ] - [ 0.9277311000000000, 0.3974659600000000, -0.8337629599999999 ] - [ 0.1130702000000000, -3.6429504800000001, -0.5903592100000000 ] - [ 0.3447652200000000, -0.2236938300000000, -2.3264961600000000 ] - [ 0.1950890100000000, -0.5479435100000000, 0.2654537700000000 ] - 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# 108 - [ 0.9892609500000000, -0.2941283500000000, -0.8853191600000000 ] - [ 0.3837750500000000, -0.8441469100000000, 0.6388158800000000 ] - [ -0.4635170400000000, 1.7040768700000000, -0.4974528000000000 ] - [ 0.0240545600000000, 0.5603350000000000, -1.9602665700000002 ] - [ -0.5468733200000000, 1.4760404800000000, -0.2386454900000000 ] - [ -0.6034080200000000, -0.4427288000000000, -0.0162589900000000 ] - [ 0.0041517900000000, 1.3673217099999999, -3.1056930000000000 ] - [ 0.4128622800000000, -1.5728817000000002, -1.6096069300000000 ] - [ -0.0905072800000000, -0.5575285500000000, -2.3887105800000001 ] - [ 0.6292442400000000, -0.9668106300000000, -0.8041320600000000 ] - [ 0.7773245599999999, -0.9780651000000000, 1.0617398100000000 ] - [ 0.8899723700000001, -0.7920793000000000, 0.4124464500000000 ] - [ -0.3684272100000000, 1.0918294500000001, 1.0557749500000000 ] - [ 0.0779099700000000, -1.1122765700000001, 2.1202264400000002 ] - [ -0.7682734900000000, -1.9006149700000001, -1.6171108299999999 ] - 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[ 0.0439271600000000, 0.0133528800000000, 0.3286673600000000 ] - # 109 - [ 0.7460255100000001, 0.2711894000000000, -0.2708100000000000 ] - [ 0.0779861700000000, -2.2425101399999998, -1.3121834999999999 ] - [ -0.0278042500000000, 0.1350295600000000, -0.8995036100000000 ] - [ 0.4501048000000000, -0.3343085100000000, -1.7128501000000000 ] - [ -0.4590697400000000, 0.3709151000000000, 0.3436510500000000 ] - [ -0.2816653000000000, 0.4649806900000000, 2.4635065599999999 ] - [ -0.1595248300000000, -1.2444671400000000, -1.9102691300000001 ] - [ -0.5159466300000001, 2.3601546999999998, 2.4107068000000003 ] - [ 0.4097367400000000, 0.1104399700000000, -1.8295666300000000 ] - [ -0.0888033800000000, -0.4362468700000000, 0.2102437400000000 ] - [ -0.4005122000000000, -0.2340415400000000, -3.2660666000000003 ] - [ 0.3545958300000000, 0.1180990200000000, 3.1470389999999999 ] - [ -0.5306623100000000, -0.1449635500000000, 2.0467816100000000 ] - [ -0.4633574300000000, -0.0670549300000000, -1.2646631600000000 ] - 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