# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/672f431e-03bd-4580-8fe9-cd67cb339892/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 Sr(Si3N4)2 / Imm2 (44) / materials id 567278](https://mdr.nims.go.jp/datasets/4d1951d5-75e7-4ec0-b4ed-68cbc50b9882) ## 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: "Imm2" number: 44 Hall_symbol: "I 2 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.943743410000000, 4.650975615000000, 2.406310530000000 ] # a - [ 3.943743410000000, -4.650975615000000, 2.406310530000000 ] # b - [ 3.943743410000000, 4.650975615000000, -2.406310530000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.152963160000000, 0.152963160000000, 0.000000000000000 ] mass: 87.620000 - symbol: Si # 2 coordinates: [ 0.808736820000000, 0.352084850000000, 0.863856450000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.488228400000000, 0.352084850000000, 0.543348030000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.808736820000000, 0.944880370000000, 0.456651970000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.488228400000000, 0.944880370000000, 0.136143550000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.266635890000000, 0.639994670000000, 0.626641220000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.013353450000000, 0.639994670000000, 0.373358780000000 ] mass: 28.085500 - symbol: N # 8 coordinates: [ 0.718658130000000, 0.511100440000000, 0.792442310000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.489981230000000, 0.975689370000000, 0.879307860000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.978076470000000, 0.293937680000000, 0.684138790000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.096381510000000, 0.610673370000000, 0.120692140000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.718658130000000, 0.926215820000000, 0.207557690000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.489981230000000, 0.610673370000000, 0.514291860000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.096381510000000, 0.975689370000000, 0.485708140000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.609798890000000, 0.293937680000000, 0.315861210000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.107504326272414, 0.207786980843241 ] # a* - [ 0.126783096164971, 0.000000000000000, 0.207786980843241 ] # b* - [ 0.126783096164971, 0.107504326272414, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.887486820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.301951230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.812621060000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.652963160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.152963160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.203602240000000, 0.660254210000000, 0.148482610000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.203602240000000, 0.339745790000000, 0.148482610000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.796397760000000, 0.660254210000000, 0.148482610000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.796397760000000, 0.339745790000000, 0.148482610000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.126641220000000, 0.139994670000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.873358780000000, 0.139994670000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.703602240000000, 0.160254210000000, 0.648482610000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 10 coordinates: [ 0.703602240000000, 0.839745790000000, 0.648482610000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 11 coordinates: [ 0.296397760000000, 0.160254210000000, 0.648482610000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 12 coordinates: [ 0.296397760000000, 0.839745790000000, 0.648482610000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.626641220000000, 0.639994670000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.373358780000000, 0.639994670000000 ] mass: 28.085500 reduced_to: 8 - symbol: N # 15 coordinates: [ 0.292442310000000, 0.500000000000000, 0.218658130000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.682508000000000, 0.196799860000000, 0.293181370000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.184138790000000, 0.793937680000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.317492000000000, 0.803200140000000, 0.293181370000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.707557690000000, 0.500000000000000, 0.218658130000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.317492000000000, 0.196799860000000, 0.293181370000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.682508000000000, 0.803200140000000, 0.293181370000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.500000000000000, 0.815861210000000, 0.793937680000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.792442310000000, 0.000000000000000, 0.718658130000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 24 coordinates: [ 0.182508000000000, 0.696799860000000, 0.793181370000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.684138790000000, 0.293937680000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 26 coordinates: [ 0.817492000000000, 0.303200140000000, 0.793181370000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 27 coordinates: [ 0.207557690000000, 0.000000000000000, 0.718658130000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 28 coordinates: [ 0.817492000000000, 0.696799860000000, 0.793181370000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 29 coordinates: [ 0.182508000000000, 0.303200140000000, 0.793181370000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 30 coordinates: [ 0.000000000000000, 0.315861210000000, 0.293937680000000 ] mass: 14.006700 reduced_to: 22supercell: lattice: - [ 15.774973640000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.301951230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.625242119999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.326481580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.326481580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.826481580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.826481580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076481580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.076481580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.576481580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.576481580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.101801120000000, 0.660254210000000, 0.074241305000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.601801120000000, 0.660254210000000, 0.074241305000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.101801120000000, 0.660254210000000, 0.574241305000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.601801120000000, 0.660254210000000, 0.574241305000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.101801120000000, 0.339745790000000, 0.074241305000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.601801120000000, 0.339745790000000, 0.074241305000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.101801120000000, 0.339745790000000, 0.574241305000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.601801120000000, 0.339745790000000, 0.574241305000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.398198880000000, 0.660254210000000, 0.074241305000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.898198880000000, 0.660254210000000, 0.074241305000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.398198880000000, 0.660254210000000, 0.574241305000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.898198880000000, 0.660254210000000, 0.574241305000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.398198880000000, 0.339745790000000, 0.074241305000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.898198880000000, 0.339745790000000, 0.074241305000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.398198880000000, 0.339745790000000, 0.574241305000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.898198880000000, 0.339745790000000, 0.574241305000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.250000000000000, 0.126641220000000, 0.069997335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.750000000000000, 0.126641220000000, 0.069997335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.250000000000000, 0.126641220000000, 0.569997335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.750000000000000, 0.126641220000000, 0.569997335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.250000000000000, 0.873358780000000, 0.069997335000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.750000000000000, 0.873358780000000, 0.069997335000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.250000000000000, 0.873358780000000, 0.569997335000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.750000000000000, 0.873358780000000, 0.569997335000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.351801120000000, 0.160254210000000, 0.324241305000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 34 coordinates: [ 0.851801120000000, 0.160254210000000, 0.324241305000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 35 coordinates: [ 0.351801120000000, 0.160254210000000, 0.824241305000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 36 coordinates: [ 0.851801120000000, 0.160254210000000, 0.824241305000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 37 coordinates: [ 0.351801120000000, 0.839745790000000, 0.324241305000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 38 coordinates: [ 0.851801120000000, 0.839745790000000, 0.324241305000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 39 coordinates: [ 0.351801120000000, 0.839745790000000, 0.824241305000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 40 coordinates: [ 0.851801120000000, 0.839745790000000, 0.824241305000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 41 coordinates: [ 0.148198880000000, 0.160254210000000, 0.324241305000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 42 coordinates: [ 0.648198880000000, 0.160254210000000, 0.324241305000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 43 coordinates: [ 0.148198880000000, 0.160254210000000, 0.824241305000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 44 coordinates: [ 0.648198880000000, 0.160254210000000, 0.824241305000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 45 coordinates: [ 0.148198880000000, 0.839745790000000, 0.324241305000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 46 coordinates: [ 0.648198880000000, 0.839745790000000, 0.324241305000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 47 coordinates: [ 0.148198880000000, 0.839745790000000, 0.824241305000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 48 coordinates: [ 0.648198880000000, 0.839745790000000, 0.824241305000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 49 coordinates: [ 0.000000000000000, 0.626641220000000, 0.319997335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 50 coordinates: [ 0.500000000000000, 0.626641220000000, 0.319997335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 51 coordinates: [ 0.000000000000000, 0.626641220000000, 0.819997335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 52 coordinates: [ 0.500000000000000, 0.626641220000000, 0.819997335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 53 coordinates: [ 0.000000000000000, 0.373358780000000, 0.319997335000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 54 coordinates: [ 0.500000000000000, 0.373358780000000, 0.319997335000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 55 coordinates: [ 0.000000000000000, 0.373358780000000, 0.819997335000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 56 coordinates: [ 0.500000000000000, 0.373358780000000, 0.819997335000000 ] mass: 28.085500 reduced_to: 29 - symbol: N # 57 coordinates: [ 0.146221155000000, 0.500000000000000, 0.109329065000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.646221155000000, 0.500000000000000, 0.109329065000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.146221155000000, 0.500000000000000, 0.609329065000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.646221155000000, 0.500000000000000, 0.609329065000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.341254000000000, 0.196799860000000, 0.146590685000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.841254000000000, 0.196799860000000, 0.146590685000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.341254000000000, 0.196799860000000, 0.646590685000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.841254000000000, 0.196799860000000, 0.646590685000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.250000000000000, 0.184138790000000, 0.396968840000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.750000000000000, 0.184138790000000, 0.396968840000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.250000000000000, 0.184138790000000, 0.896968840000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.750000000000000, 0.184138790000000, 0.896968840000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.158746000000000, 0.803200140000000, 0.146590685000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.658746000000000, 0.803200140000000, 0.146590685000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.158746000000000, 0.803200140000000, 0.646590685000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.658746000000000, 0.803200140000000, 0.646590685000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.353778845000000, 0.500000000000000, 0.109329065000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.853778845000000, 0.500000000000000, 0.109329065000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.353778845000000, 0.500000000000000, 0.609329065000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.853778845000000, 0.500000000000000, 0.609329065000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.158746000000000, 0.196799860000000, 0.146590685000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.658746000000000, 0.196799860000000, 0.146590685000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.158746000000000, 0.196799860000000, 0.646590685000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.658746000000000, 0.196799860000000, 0.646590685000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 81 coordinates: [ 0.341254000000000, 0.803200140000000, 0.146590685000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.841254000000000, 0.803200140000000, 0.146590685000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.341254000000000, 0.803200140000000, 0.646590685000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.841254000000000, 0.803200140000000, 0.646590685000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.250000000000000, 0.815861210000000, 0.396968840000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.750000000000000, 0.815861210000000, 0.396968840000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.250000000000000, 0.815861210000000, 0.896968840000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.750000000000000, 0.815861210000000, 0.896968840000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.396221155000000, 0.000000000000000, 0.359329065000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 90 coordinates: [ 0.896221155000000, 0.000000000000000, 0.359329065000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 91 coordinates: [ 0.396221155000000, 0.000000000000000, 0.859329065000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 92 coordinates: [ 0.896221155000000, 0.000000000000000, 0.859329065000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 93 coordinates: [ 0.091254000000000, 0.696799860000000, 0.396590685000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 94 coordinates: [ 0.591254000000000, 0.696799860000000, 0.396590685000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 95 coordinates: [ 0.091254000000000, 0.696799860000000, 0.896590685000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 96 coordinates: [ 0.591254000000000, 0.696799860000000, 0.896590685000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 97 coordinates: [ 0.000000000000000, 0.684138790000000, 0.146968840000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 98 coordinates: [ 0.500000000000000, 0.684138790000000, 0.146968840000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 99 coordinates: [ 0.000000000000000, 0.684138790000000, 0.646968840000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 100 coordinates: [ 0.500000000000000, 0.684138790000000, 0.646968840000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 101 coordinates: [ 0.408746000000000, 0.303200140000000, 0.396590685000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 102 coordinates: [ 0.908746000000000, 0.303200140000000, 0.396590685000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 103 coordinates: [ 0.408746000000000, 0.303200140000000, 0.896590685000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 104 coordinates: [ 0.908746000000000, 0.303200140000000, 0.896590685000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 105 coordinates: [ 0.103778845000000, 0.000000000000000, 0.359329065000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 106 coordinates: [ 0.603778845000000, 0.000000000000000, 0.359329065000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 107 coordinates: [ 0.103778845000000, 0.000000000000000, 0.859329065000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 108 coordinates: [ 0.603778845000000, 0.000000000000000, 0.859329065000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 109 coordinates: [ 0.408746000000000, 0.696799860000000, 0.396590685000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 110 coordinates: [ 0.908746000000000, 0.696799860000000, 0.396590685000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 111 coordinates: [ 0.408746000000000, 0.696799860000000, 0.896590685000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 112 coordinates: [ 0.908746000000000, 0.696799860000000, 0.896590685000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 113 coordinates: [ 0.091254000000000, 0.303200140000000, 0.396590685000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 114 coordinates: [ 0.591254000000000, 0.303200140000000, 0.396590685000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 115 coordinates: [ 0.091254000000000, 0.303200140000000, 0.896590685000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 116 coordinates: [ 0.591254000000000, 0.303200140000000, 0.896590685000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 117 coordinates: [ 0.000000000000000, 0.315861210000000, 0.146968840000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 118 coordinates: [ 0.500000000000000, 0.315861210000000, 0.146968840000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 119 coordinates: [ 0.000000000000000, 0.315861210000000, 0.646968840000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 120 coordinates: [ 0.500000000000000, 0.315861210000000, 0.646968840000000 ] mass: 14.006700 reduced_to: 85born_effective_charge:- # 1 (Sr) - 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