# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd7cecc7-3194-4203-adc0-d0af18f6db00/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 [Ab-initio phonon calculation for NaHCN2 / Pbcm (57) / materials id 634434](https://mdr.nims.go.jp/datasets/a655131f-115d-4146-ae7c-96c05987d49b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.434792740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.382757590000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.473247290000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.764265290000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.235734710000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.235734710000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.764265290000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: H # 5 coordinates: [ 0.817883670000000, 0.910318910000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.182116330000000, 0.089681090000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.817883670000000, 0.589681090000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.182116330000000, 0.410318910000000, 0.250000000000000 ] mass: 1.007940 - symbol: C # 9 coordinates: [ 0.191407210000000, 0.049041310000000, 0.250000000000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.808592790000000, 0.950958690000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 11 coordinates: [ 0.191407210000000, 0.450958690000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.808592790000000, 0.549041310000000, 0.250000000000000 ] mass: 12.010700 - symbol: N # 13 coordinates: [ 0.293307760000000, 0.159786960000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.706692240000000, 0.840213040000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.293307760000000, 0.340213040000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.706692240000000, 0.659786960000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.112493100000000, 0.929210610000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.887506900000000, 0.070789390000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.112493100000000, 0.570789390000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.887506900000000, 0.429210610000000, 0.250000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.291138381758662, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.096313526664933, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154481970979978 ] # c*unit_cell: lattice: - [ 3.434792740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.382757590000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.473247290000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.764265290000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.235734710000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.235734710000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.764265290000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.817883670000000, 0.910318910000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.182116330000000, 0.089681090000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.817883670000000, 0.589681090000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.182116330000000, 0.410318910000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.191407210000000, 0.049041310000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.808592790000000, 0.950958690000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.191407210000000, 0.450958690000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.808592790000000, 0.549041310000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.293307760000000, 0.159786960000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.706692240000000, 0.840213040000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.293307760000000, 0.340213040000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.706692240000000, 0.659786960000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.112493100000000, 0.929210610000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.887506900000000, 0.070789390000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.112493100000000, 0.570789390000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.887506900000000, 0.429210610000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 20supercell: lattice: - [ 10.304378220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.382757590000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.946494580000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.254755096666667, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.588088430000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.921421763333333, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.254755096666667, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.588088430000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.921421763333333, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.078578236666667, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.411911570000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.745244903333333, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.078578236666667, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.411911570000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 12 coordinates: [ 0.745244903333333, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 13 coordinates: [ 0.078578236666667, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.411911570000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.745244903333333, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.078578236666667, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.411911570000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 18 coordinates: [ 0.745244903333333, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 19 coordinates: [ 0.254755096666667, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.588088430000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.921421763333333, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.254755096666667, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.588088430000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.921421763333333, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: H # 25 coordinates: [ 0.272627890000000, 0.910318910000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.605961223333333, 0.910318910000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.939294556666667, 0.910318910000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.272627890000000, 0.910318910000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.605961223333333, 0.910318910000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.939294556666667, 0.910318910000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.060705443333333, 0.089681090000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.394038776666667, 0.089681090000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.727372110000000, 0.089681090000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 34 coordinates: [ 0.060705443333333, 0.089681090000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 35 coordinates: [ 0.394038776666667, 0.089681090000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 36 coordinates: [ 0.727372110000000, 0.089681090000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 37 coordinates: [ 0.272627890000000, 0.589681090000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.605961223333333, 0.589681090000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.939294556666667, 0.589681090000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.272627890000000, 0.589681090000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.605961223333333, 0.589681090000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 42 coordinates: [ 0.939294556666667, 0.589681090000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 43 coordinates: [ 0.060705443333333, 0.410318910000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.394038776666667, 0.410318910000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.727372110000000, 0.410318910000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 46 coordinates: [ 0.060705443333333, 0.410318910000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 47 coordinates: [ 0.394038776666667, 0.410318910000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 48 coordinates: [ 0.727372110000000, 0.410318910000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 43 - symbol: C # 49 coordinates: [ 0.063802403333333, 0.049041310000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.397135736666667, 0.049041310000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 51 coordinates: [ 0.730469070000000, 0.049041310000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 52 coordinates: [ 0.063802403333333, 0.049041310000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 53 coordinates: [ 0.397135736666667, 0.049041310000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 54 coordinates: [ 0.730469070000000, 0.049041310000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 55 coordinates: [ 0.269530930000000, 0.950958690000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 56 coordinates: [ 0.602864263333333, 0.950958690000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 57 coordinates: [ 0.936197596666667, 0.950958690000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 58 coordinates: [ 0.269530930000000, 0.950958690000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 59 coordinates: [ 0.602864263333333, 0.950958690000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 60 coordinates: [ 0.936197596666667, 0.950958690000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 61 coordinates: [ 0.063802403333333, 0.450958690000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 62 coordinates: [ 0.397135736666667, 0.450958690000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 63 coordinates: [ 0.730469070000000, 0.450958690000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 64 coordinates: [ 0.063802403333333, 0.450958690000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 65 coordinates: [ 0.397135736666667, 0.450958690000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 66 coordinates: [ 0.730469070000000, 0.450958690000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 67 coordinates: [ 0.269530930000000, 0.549041310000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 67 - symbol: C # 68 coordinates: [ 0.602864263333333, 0.549041310000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 67 - symbol: C # 69 coordinates: [ 0.936197596666667, 0.549041310000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 67 - symbol: C # 70 coordinates: [ 0.269530930000000, 0.549041310000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 67 - symbol: C # 71 coordinates: [ 0.602864263333333, 0.549041310000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 67 - symbol: C # 72 coordinates: [ 0.936197596666667, 0.549041310000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 67 - symbol: N # 73 coordinates: [ 0.097769253333333, 0.159786960000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.431102586666667, 0.159786960000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.764435920000000, 0.159786960000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.097769253333333, 0.159786960000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.431102586666667, 0.159786960000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.764435920000000, 0.159786960000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.235564080000000, 0.840213040000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 80 coordinates: [ 0.568897413333333, 0.840213040000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 81 coordinates: [ 0.902230746666667, 0.840213040000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 82 coordinates: [ 0.235564080000000, 0.840213040000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 83 coordinates: [ 0.568897413333333, 0.840213040000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 84 coordinates: [ 0.902230746666667, 0.840213040000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 85 coordinates: [ 0.097769253333333, 0.340213040000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.431102586666667, 0.340213040000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.764435920000000, 0.340213040000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.097769253333333, 0.340213040000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.431102586666667, 0.340213040000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 90 coordinates: [ 0.764435920000000, 0.340213040000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 91 coordinates: [ 0.235564080000000, 0.659786960000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 92 coordinates: [ 0.568897413333333, 0.659786960000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 93 coordinates: [ 0.902230746666667, 0.659786960000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 94 coordinates: [ 0.235564080000000, 0.659786960000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 95 coordinates: [ 0.568897413333333, 0.659786960000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 96 coordinates: [ 0.902230746666667, 0.659786960000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 97 coordinates: [ 0.037497700000000, 0.929210610000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 98 coordinates: [ 0.370831033333333, 0.929210610000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 99 coordinates: [ 0.704164366666667, 0.929210610000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 100 coordinates: [ 0.037497700000000, 0.929210610000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 101 coordinates: [ 0.370831033333333, 0.929210610000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 102 coordinates: [ 0.704164366666667, 0.929210610000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 103 coordinates: [ 0.295835633333333, 0.070789390000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 103 - symbol: N # 104 coordinates: [ 0.629168966666667, 0.070789390000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 103 - symbol: N # 105 coordinates: [ 0.962502300000000, 0.070789390000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 103 - symbol: N # 106 coordinates: [ 0.295835633333333, 0.070789390000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 103 - symbol: N # 107 coordinates: [ 0.629168966666667, 0.070789390000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 103 - symbol: N # 108 coordinates: [ 0.962502300000000, 0.070789390000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 103 - symbol: N # 109 coordinates: [ 0.037497700000000, 0.570789390000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 110 coordinates: [ 0.370831033333333, 0.570789390000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 111 coordinates: [ 0.704164366666667, 0.570789390000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 112 coordinates: [ 0.037497700000000, 0.570789390000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 113 coordinates: [ 0.370831033333333, 0.570789390000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 114 coordinates: [ 0.704164366666667, 0.570789390000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 115 coordinates: [ 0.295835633333333, 0.429210610000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 115 - symbol: N # 116 coordinates: [ 0.629168966666667, 0.429210610000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 115 - symbol: N # 117 coordinates: [ 0.962502300000000, 0.429210610000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 115 - symbol: N # 118 coordinates: [ 0.295835633333333, 0.429210610000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 115 - symbol: N # 119 coordinates: [ 0.629168966666667, 0.429210610000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 115 - symbol: N # 120 coordinates: [ 0.962502300000000, 0.429210610000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 115born_effective_charge:- # 1 (Na) - [ 1.034326990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.385808160000000, 0.101044360000000 ] - [ 0.000000000000000, 0.027744880000000, 1.073065720000000 ]- # 2 (Na) - [ 1.034326990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.385808160000000, -0.101044360000000 ] - [ 0.000000000000000, -0.027744880000000, 1.073065720000000 ]- # 3 (Na) - [ 1.034326990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.385808160000000, 0.101044360000000 ] - [ 0.000000000000000, 0.027744880000000, 1.073065720000000 ]- # 4 (Na) - [ 1.034326990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.385808160000000, -0.101044360000000 ] - [ 0.000000000000000, -0.027744880000000, 1.073065720000000 ]- # 5 (H) - [ 0.393537180000000, 0.113385720000000, 0.000000000000000 ] - [ -0.028814150000000, 0.477532030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.384838370000000 ]- # 6 (H) - [ 0.393537180000000, 0.113385720000000, 0.000000000000000 ] - [ -0.028814150000000, 0.477532030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.384838370000000 ]- # 7 (H) - [ 0.393537180000000, -0.113385720000000, 0.000000000000000 ] - [ 0.028814150000000, 0.477532030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.384838370000000 ]- # 8 (H) - [ 0.393537180000000, -0.113385720000000, 0.000000000000000 ] - [ 0.028814150000000, 0.477532030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.384838370000000 ]- # 9 (C) - 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