# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56cc50f0-151b-49a2-b88a-99f2c3099fc0/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(AlSe2)2 / Cccm (66) / materials id 8422](https://mdr.nims.go.jp/datasets/0e501a08-5142-4458-9ae2-997e046a9a51) ## 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: "Cccm" number: 66 Hall_symbol: "-C 2 2c"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.095682615000000, -5.418497945000000, 0.000000000000000 ] # a - [ 3.095682615000000, 5.418497945000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.881708300000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.239206360000000, 0.758386420000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.760793640000000, 0.241613580000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.758386420000000, 0.239206360000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.241613580000000, 0.760793640000000, 0.000000000000000 ] mass: 26.981539 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.169785160000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.830214840000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.669785160000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.184146300000000, 0.345368700000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.815853700000000, 0.654631300000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.345368700000000, 0.184146300000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.654631300000000, 0.815853700000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.330214840000000 ] mass: 78.960000 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.161515265672673, -0.092276495271422, 0.000000000000000 ] # a* - [ 0.161515265672673, 0.092276495271422, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091897335641684 ] # c*unit_cell: lattice: - [ 6.191365230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.836995890000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.881708300000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.498796390000000, 0.259590030000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.001203610000000, 0.240409970000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.998796390000000, 0.240409970000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.501203610000000, 0.259590030000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.998796390000000, 0.759590030000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.501203610000000, 0.740409970000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.498796390000000, 0.740409970000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.001203610000000, 0.759590030000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.169785160000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.830214840000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.669785160000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.264757500000000, 0.080611200000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.235242500000000, 0.419388800000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.764757500000000, 0.419388800000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.735242500000000, 0.080611200000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.250000000000000, 0.250000000000000, 0.330214840000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.250000000000000, 0.750000000000000, 0.169785160000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.250000000000000, 0.750000000000000, 0.830214840000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.750000000000000, 0.750000000000000, 0.669785160000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.764757500000000, 0.580611200000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 21 coordinates: [ 0.735242500000000, 0.919388800000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.264757500000000, 0.919388800000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.235242500000000, 0.580611200000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.330214840000000 ] mass: 78.960000 reduced_to: 16 - symbol: Sr # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 26supercell: lattice: - [ 12.382730459999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.673991780000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.881708300000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.249398195000000, 0.129795015000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.749398195000000, 0.129795015000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.249398195000000, 0.629795015000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.749398195000000, 0.629795015000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000601805000000, 0.120204985000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500601805000000, 0.120204985000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.000601805000000, 0.620204985000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.500601805000000, 0.620204985000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.499398195000000, 0.120204985000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.999398195000000, 0.120204985000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.499398195000000, 0.620204985000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.999398195000000, 0.620204985000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250601805000000, 0.129795015000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.750601805000000, 0.129795015000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.250601805000000, 0.629795015000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.750601805000000, 0.629795015000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.499398195000000, 0.379795015000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.999398195000000, 0.379795015000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.499398195000000, 0.879795015000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.999398195000000, 0.879795015000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.250601805000000, 0.370204985000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 22 coordinates: [ 0.750601805000000, 0.370204985000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 23 coordinates: [ 0.250601805000000, 0.870204985000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 24 coordinates: [ 0.750601805000000, 0.870204985000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 25 coordinates: [ 0.249398195000000, 0.370204985000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.749398195000000, 0.370204985000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.249398195000000, 0.870204985000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.749398195000000, 0.870204985000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.000601805000000, 0.379795015000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 30 coordinates: [ 0.500601805000000, 0.379795015000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 31 coordinates: [ 0.000601805000000, 0.879795015000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 32 coordinates: [ 0.500601805000000, 0.879795015000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Se # 33 coordinates: [ 0.375000000000000, 0.125000000000000, 0.169785160000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.875000000000000, 0.125000000000000, 0.169785160000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.375000000000000, 0.625000000000000, 0.169785160000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.875000000000000, 0.625000000000000, 0.169785160000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.375000000000000, 0.125000000000000, 0.830214840000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.875000000000000, 0.125000000000000, 0.830214840000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.375000000000000, 0.625000000000000, 0.830214840000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.875000000000000, 0.625000000000000, 0.830214840000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.669785160000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.669785160000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.669785160000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.625000000000000, 0.625000000000000, 0.669785160000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.132378750000000, 0.040305600000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.632378750000000, 0.040305600000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.132378750000000, 0.540305600000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.632378750000000, 0.540305600000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.117621250000000, 0.209694400000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.617621250000000, 0.209694400000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.117621250000000, 0.709694400000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.617621250000000, 0.709694400000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.382378750000000, 0.209694400000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.882378750000000, 0.209694400000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.382378750000000, 0.709694400000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.882378750000000, 0.709694400000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.367621250000000, 0.040305600000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.867621250000000, 0.040305600000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.367621250000000, 0.540305600000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.867621250000000, 0.540305600000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.125000000000000, 0.125000000000000, 0.330214840000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.625000000000000, 0.125000000000000, 0.330214840000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.125000000000000, 0.625000000000000, 0.330214840000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.625000000000000, 0.625000000000000, 0.330214840000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.125000000000000, 0.375000000000000, 0.169785160000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.625000000000000, 0.375000000000000, 0.169785160000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.125000000000000, 0.875000000000000, 0.169785160000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.625000000000000, 0.875000000000000, 0.169785160000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.125000000000000, 0.375000000000000, 0.830214840000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 70 coordinates: [ 0.625000000000000, 0.375000000000000, 0.830214840000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 71 coordinates: [ 0.125000000000000, 0.875000000000000, 0.830214840000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 72 coordinates: [ 0.625000000000000, 0.875000000000000, 0.830214840000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 73 coordinates: [ 0.375000000000000, 0.375000000000000, 0.669785160000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.875000000000000, 0.375000000000000, 0.669785160000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.375000000000000, 0.875000000000000, 0.669785160000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.875000000000000, 0.875000000000000, 0.669785160000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.382378750000000, 0.290305600000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 78 coordinates: [ 0.882378750000000, 0.290305600000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 79 coordinates: [ 0.382378750000000, 0.790305600000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 80 coordinates: [ 0.882378750000000, 0.790305600000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 81 coordinates: [ 0.367621250000000, 0.459694400000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.867621250000000, 0.459694400000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.367621250000000, 0.959694400000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.867621250000000, 0.959694400000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.132378750000000, 0.459694400000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 86 coordinates: [ 0.632378750000000, 0.459694400000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 87 coordinates: [ 0.132378750000000, 0.959694400000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 88 coordinates: [ 0.632378750000000, 0.959694400000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 89 coordinates: [ 0.117621250000000, 0.290305600000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.617621250000000, 0.290305600000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.117621250000000, 0.790305600000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.617621250000000, 0.790305600000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.375000000000000, 0.375000000000000, 0.330214840000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.875000000000000, 0.375000000000000, 0.330214840000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 95 coordinates: [ 0.375000000000000, 0.875000000000000, 0.330214840000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 96 coordinates: [ 0.875000000000000, 0.875000000000000, 0.330214840000000 ] mass: 78.960000 reduced_to: 61 - symbol: Sr # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 101born_effective_charge:- # 1 (Al) - [ 3.261935870000000, 0.263432580000000, 0.000000000000000 ] - [ -0.008720510000000, 2.037514900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.002602750000000 ]- # 2 (Al) - [ 3.261935870000000, 0.263432580000000, 0.000000000000000 ] - [ -0.008720510000000, 2.037514900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.002602750000000 ]- # 3 (Al) - [ 3.261935870000000, -0.263432580000000, 0.000000000000000 ] - [ 0.008720510000000, 2.037514900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.002602750000000 ]- # 4 (Al) - [ 3.261935870000000, -0.263432580000000, 0.000000000000000 ] - [ 0.008720510000000, 2.037514900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.002602750000000 ]- # 5 (Se) - [ -2.117877890000000, -0.325729520000000, 0.000000000000000 ] - [ -0.323070530000000, -1.510844350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.952258710000000 ]- # 6 (Se) - [ -2.117877890000000, -0.325729520000000, 0.000000000000000 ] - 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