# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b6dc85c-d961-4582-9565-e695fbda42fa/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 Sm5AgSe8 / I-4 (82) / materials id 38805](https://mdr.nims.go.jp/datasets/82c5c644-32b9-4542-821f-b56fb8ce0390) ## 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: "I-4" number: 82 Hall_symbol: "I -4"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.322024540000000, 4.322024540000000, 4.387517765000000 ] # a - [ 4.322024540000000, -4.322024540000000, 4.387517765000000 ] # b - [ 4.322024540000000, 4.322024540000000, -4.387517765000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Se # 2 coordinates: [ 0.725085390000000, 0.973861870000000, 0.610614200000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.235233380000000, 0.492853080000000, 0.102271780000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.026138130000000, 0.636752330000000, 0.751223520000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.390581300000000, 0.132961600000000, 0.897728220000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.867038400000000, 0.764766620000000, 0.257619700000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.507146920000000, 0.609418700000000, 0.742380300000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.885528810000000, 0.274914610000000, 0.248776480000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.363247670000000, 0.114471190000000, 0.389385800000000 ] mass: 78.960000 - symbol: Sm # 10 coordinates: [ 0.619858930000000, 0.496767600000000, 0.380199290000000 ] mass: 150.360000 - symbol: Sm # 11 coordinates: [ 0.503232400000000, 0.883431690000000, 0.123091330000000 ] mass: 150.360000 - symbol: Sm # 12 coordinates: [ 0.116568310000000, 0.239659640000000, 0.619800710000000 ] mass: 150.360000 - symbol: Sm # 13 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.760340360000000, 0.380141070000000, 0.876908670000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.115686525000619, 0.113959652537156 ] # a* - [ 0.115686525000619, 0.000000000000000, 0.113959652537156 ] # b* - [ 0.115686525000619, 0.115686525000619, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.644049080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.644049080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.775035530000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.429695340000000, 0.180918860000000, 0.544166530000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.679945740000000, 0.422326040000000, 0.812907340000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.180918860000000, 0.570304660000000, 0.455833470000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.320054260000000, 0.577673960000000, 0.812907340000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.077673960000000, 0.179945740000000, 0.687092660000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.922326040000000, 0.820054260000000, 0.687092660000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.819081140000000, 0.429695340000000, 0.455833470000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.570304660000000, 0.819081140000000, 0.544166530000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.929695340000000, 0.680918860000000, 0.044166530000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 12 coordinates: [ 0.179945740000000, 0.922326040000000, 0.312907340000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 13 coordinates: [ 0.680918860000000, 0.070304660000000, 0.955833470000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 14 coordinates: [ 0.820054260000000, 0.077673960000000, 0.312907340000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 15 coordinates: [ 0.577673960000000, 0.679945740000000, 0.187092660000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 16 coordinates: [ 0.422326040000000, 0.320054260000000, 0.187092660000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 17 coordinates: [ 0.319081140000000, 0.929695340000000, 0.955833470000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.070304660000000, 0.319081140000000, 0.044166530000000 ] mass: 78.960000 reduced_to: 10 - symbol: Sm # 19 coordinates: [ 0.628553980000000, 0.751645310000000, 0.868213620000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 20 coordinates: [ 0.251645310000000, 0.871446020000000, 0.631786380000000 ] mass: 150.360000 reduced_to: 20 - symbol: Sm # 21 coordinates: [ 0.871446020000000, 0.748354690000000, 0.368213620000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 23 coordinates: [ 0.248354690000000, 0.628553980000000, 0.131786380000000 ] mass: 150.360000 reduced_to: 23 - symbol: Sm # 24 coordinates: [ 0.128553980000000, 0.251645310000000, 0.368213620000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 25 coordinates: [ 0.751645310000000, 0.371446020000000, 0.131786380000000 ] mass: 150.360000 reduced_to: 20 - symbol: Sm # 26 coordinates: [ 0.371446020000000, 0.248354690000000, 0.868213620000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 28 coordinates: [ 0.748354690000000, 0.128553980000000, 0.631786380000000 ] mass: 150.360000 reduced_to: 23supercell: lattice: - [ 17.288098160000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.288098160000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.775035530000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.214847670000000, 0.090459430000000, 0.544166530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.714847670000000, 0.090459430000000, 0.544166530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.214847670000000, 0.590459430000000, 0.544166530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.714847670000000, 0.590459430000000, 0.544166530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.339972870000000, 0.211163020000000, 0.812907340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.839972870000000, 0.211163020000000, 0.812907340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.339972870000000, 0.711163020000000, 0.812907340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.839972870000000, 0.711163020000000, 0.812907340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.090459430000000, 0.285152330000000, 0.455833470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.590459430000000, 0.285152330000000, 0.455833470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.090459430000000, 0.785152330000000, 0.455833470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.590459430000000, 0.785152330000000, 0.455833470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.160027130000000, 0.288836980000000, 0.812907340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.660027130000000, 0.288836980000000, 0.812907340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.160027130000000, 0.788836980000000, 0.812907340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.660027130000000, 0.788836980000000, 0.812907340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.038836980000000, 0.089972870000000, 0.687092660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.538836980000000, 0.089972870000000, 0.687092660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.038836980000000, 0.589972870000000, 0.687092660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.538836980000000, 0.589972870000000, 0.687092660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.461163020000000, 0.410027130000000, 0.687092660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.961163020000000, 0.410027130000000, 0.687092660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.461163020000000, 0.910027130000000, 0.687092660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.961163020000000, 0.910027130000000, 0.687092660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.409540570000000, 0.214847670000000, 0.455833470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.909540570000000, 0.214847670000000, 0.455833470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.409540570000000, 0.714847670000000, 0.455833470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.909540570000000, 0.714847670000000, 0.455833470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.285152330000000, 0.409540570000000, 0.544166530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.785152330000000, 0.409540570000000, 0.544166530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.285152330000000, 0.909540570000000, 0.544166530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.785152330000000, 0.909540570000000, 0.544166530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.464847670000000, 0.340459430000000, 0.044166530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 42 coordinates: [ 0.964847670000000, 0.340459430000000, 0.044166530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 43 coordinates: [ 0.464847670000000, 0.840459430000000, 0.044166530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 44 coordinates: [ 0.964847670000000, 0.840459430000000, 0.044166530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 45 coordinates: [ 0.089972870000000, 0.461163020000000, 0.312907340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 46 coordinates: [ 0.589972870000000, 0.461163020000000, 0.312907340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 47 coordinates: [ 0.089972870000000, 0.961163020000000, 0.312907340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 48 coordinates: [ 0.589972870000000, 0.961163020000000, 0.312907340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 49 coordinates: [ 0.340459430000000, 0.035152330000000, 0.955833470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 50 coordinates: [ 0.840459430000000, 0.035152330000000, 0.955833470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 51 coordinates: [ 0.340459430000000, 0.535152330000000, 0.955833470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 52 coordinates: [ 0.840459430000000, 0.535152330000000, 0.955833470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 53 coordinates: [ 0.410027130000000, 0.038836980000000, 0.312907340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 54 coordinates: [ 0.910027130000000, 0.038836980000000, 0.312907340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 55 coordinates: [ 0.410027130000000, 0.538836980000000, 0.312907340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 56 coordinates: [ 0.910027130000000, 0.538836980000000, 0.312907340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 57 coordinates: [ 0.288836980000000, 0.339972870000000, 0.187092660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 58 coordinates: [ 0.788836980000000, 0.339972870000000, 0.187092660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 59 coordinates: [ 0.288836980000000, 0.839972870000000, 0.187092660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 60 coordinates: [ 0.788836980000000, 0.839972870000000, 0.187092660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 61 coordinates: [ 0.211163020000000, 0.160027130000000, 0.187092660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 62 coordinates: [ 0.711163020000000, 0.160027130000000, 0.187092660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 63 coordinates: [ 0.211163020000000, 0.660027130000000, 0.187092660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 64 coordinates: [ 0.711163020000000, 0.660027130000000, 0.187092660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 65 coordinates: [ 0.159540570000000, 0.464847670000000, 0.955833470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.659540570000000, 0.464847670000000, 0.955833470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.159540570000000, 0.964847670000000, 0.955833470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.659540570000000, 0.964847670000000, 0.955833470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.035152330000000, 0.159540570000000, 0.044166530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 70 coordinates: [ 0.535152330000000, 0.159540570000000, 0.044166530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 71 coordinates: [ 0.035152330000000, 0.659540570000000, 0.044166530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 72 coordinates: [ 0.535152330000000, 0.659540570000000, 0.044166530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Sm # 73 coordinates: [ 0.314276990000000, 0.375822655000000, 0.868213620000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 74 coordinates: [ 0.814276990000000, 0.375822655000000, 0.868213620000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 75 coordinates: [ 0.314276990000000, 0.875822655000000, 0.868213620000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 76 coordinates: [ 0.814276990000000, 0.875822655000000, 0.868213620000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 77 coordinates: [ 0.125822655000000, 0.435723010000000, 0.631786380000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 78 coordinates: [ 0.625822655000000, 0.435723010000000, 0.631786380000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 79 coordinates: [ 0.125822655000000, 0.935723010000000, 0.631786380000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 80 coordinates: [ 0.625822655000000, 0.935723010000000, 0.631786380000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 81 coordinates: [ 0.435723010000000, 0.374177345000000, 0.368213620000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 82 coordinates: [ 0.935723010000000, 0.374177345000000, 0.368213620000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 83 coordinates: [ 0.435723010000000, 0.874177345000000, 0.368213620000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 84 coordinates: [ 0.935723010000000, 0.874177345000000, 0.368213620000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 89 coordinates: [ 0.124177345000000, 0.314276990000000, 0.131786380000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 90 coordinates: [ 0.624177345000000, 0.314276990000000, 0.131786380000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 91 coordinates: [ 0.124177345000000, 0.814276990000000, 0.131786380000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 92 coordinates: [ 0.624177345000000, 0.814276990000000, 0.131786380000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 93 coordinates: [ 0.064276990000000, 0.125822655000000, 0.368213620000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 94 coordinates: [ 0.564276990000000, 0.125822655000000, 0.368213620000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 95 coordinates: [ 0.064276990000000, 0.625822655000000, 0.368213620000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 96 coordinates: [ 0.564276990000000, 0.625822655000000, 0.368213620000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 97 coordinates: [ 0.375822655000000, 0.185723010000000, 0.131786380000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 98 coordinates: [ 0.875822655000000, 0.185723010000000, 0.131786380000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 99 coordinates: [ 0.375822655000000, 0.685723010000000, 0.131786380000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 100 coordinates: [ 0.875822655000000, 0.685723010000000, 0.131786380000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 101 coordinates: [ 0.185723010000000, 0.124177345000000, 0.868213620000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 102 coordinates: [ 0.685723010000000, 0.124177345000000, 0.868213620000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 103 coordinates: [ 0.185723010000000, 0.624177345000000, 0.868213620000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 104 coordinates: [ 0.685723010000000, 0.624177345000000, 0.868213620000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 109 coordinates: [ 0.374177345000000, 0.064276990000000, 0.631786380000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 110 coordinates: [ 0.874177345000000, 0.064276990000000, 0.631786380000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 111 coordinates: [ 0.374177345000000, 0.564276990000000, 0.631786380000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 112 coordinates: [ 0.874177345000000, 0.564276990000000, 0.631786380000000 ] mass: 150.360000 reduced_to: 89born_effective_charge:- # 1 (Ag) - [ 1.733557860000000, -0.167317700000000, 0.000000000000000 ] - [ 0.167317700000000, 1.733557860000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.422102510000000 ]- # 2 (Se) - [ -3.178595330000000, 0.076921350000000, -0.209493010000000 ] - [ -0.144063100000000, -2.099827810000000, -0.329797650000000 ] - [ -0.225415270000000, -0.211060090000000, -2.989722550000000 ]- # 3 (Se) - [ -2.950128950000000, -0.270205060000000, 0.183352580000000 ] - [ -0.291952030000000, -3.082578470000000, -0.176289660000000 ] - [ 0.124069420000000, -0.470417230000000, -2.457826480000000 ]- # 4 (Se) - [ -2.099827810000000, 0.144063100000000, 0.329797650000000 ] - [ -0.076921350000000, -3.178595330000000, -0.209493010000000 ] - [ 0.211060090000000, -0.225415270000000, -2.989722550000000 ]- # 5 (Se) - [ -2.950128950000000, -0.270205060000000, -0.183352580000000 ] - [ -0.291952030000000, -3.082578470000000, 0.176289660000000 ] - [ -0.124069420000000, 0.470417230000000, -2.457826480000000 ]- # 6 (Se) - [ -3.082578470000000, 0.291952030000000, -0.176289660000000 ] - [ 0.270205060000000, -2.950128950000000, -0.183352580000000 ] - [ -0.470417230000000, -0.124069420000000, -2.457826480000000 ]- # 7 (Se) - [ -3.082578470000000, 0.291952030000000, 0.176289660000000 ] - [ 0.270205060000000, -2.950128950000000, 0.183352580000000 ] - [ 0.470417230000000, 0.124069420000000, -2.457826480000000 ]- # 8 (Se) - [ -2.099827810000000, 0.144063100000000, -0.329797650000000 ] - [ -0.076921350000000, -3.178595330000000, 0.209493010000000 ] - [ -0.211060090000000, 0.225415270000000, -2.989722550000000 ]- # 9 (Se) - [ -3.178595330000000, 0.076921350000000, 0.209493010000000 ] - [ -0.144063100000000, -2.099827810000000, 0.329797650000000 ] - [ 0.225415270000000, 0.211060090000000, -2.989722550000000 ]- # 10 (Sm) - [ 4.244968780000000, -0.113176170000000, -0.049352680000000 ] - [ -0.018956780000000, 4.198703260000000, -0.071796180000000 ] - [ 0.000392810000000, 0.055442800000000, 4.017505790000000 ]- # 11 (Sm) - 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