# Fileset

[phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/9bb76864-c5a0-4a2b-baaf-c680d09531eb/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 SrCaSi / Pnma (62) / materials id 7084](https://mdr.nims.go.jp/datasets/706dadb5-f36a-4f35-bcf1-7137c7aeff31)

## Fulltext

phonopy:  version: "2.44.0"  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,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.972627710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.896035950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.001859719999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.768242422239162,  0.250000000000000,  0.894946254419842 ]    mass: 28.085500  - symbol: Si # 2    coordinates: [  0.268242422239162,  0.250000000000000,  0.605053745580158 ]    mass: 28.085500  - symbol: Si # 3    coordinates: [  0.231757577760838,  0.750000000000000,  0.105053745580158 ]    mass: 28.085500  - symbol: Si # 4    coordinates: [  0.731757577760838,  0.750000000000000,  0.394946254419842 ]    mass: 28.085500  - symbol: Ca # 5    coordinates: [  0.350900868962540,  0.750000000000000,  0.425670221133601 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.149099131037460,  0.250000000000000,  0.925670221133601 ]    mass: 40.078000  - symbol: Ca # 7    coordinates: [  0.850900868962539,  0.750000000000000,  0.074329778866399 ]    mass: 40.078000  - symbol: Ca # 8    coordinates: [  0.649099131037461,  0.250000000000000,  0.574329778866399 ]    mass: 40.078000  - symbol: Sr # 9    coordinates: [  0.521430432440901,  0.250000000000000,  0.180535489244266 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.021430432440902,  0.250000000000000,  0.319464510755734 ]    mass: 87.620000  - symbol: Sr # 11    coordinates: [  0.978569567559099,  0.750000000000000,  0.680535489244266 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.478569567559098,  0.750000000000000,  0.819464510755734 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.125429160419181,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.204246866283733,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.111088156348208 ] # c*unit_cell:  lattice:  - [     7.972627710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.896035950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.001859719999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.768242422239162,  0.250000000000000,  0.894946254419842 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.268242422239162,  0.250000000000000,  0.605053745580158 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.231757577760838,  0.750000000000000,  0.105053745580158 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.731757577760838,  0.750000000000000,  0.394946254419842 ]    mass: 28.085500    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.350900868962540,  0.750000000000000,  0.425670221133601 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.149099131037460,  0.250000000000000,  0.925670221133601 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.850900868962539,  0.750000000000000,  0.074329778866399 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.649099131037461,  0.250000000000000,  0.574329778866399 ]    mass: 40.078000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.521430432440901,  0.250000000000000,  0.180535489244266 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.021430432440902,  0.250000000000000,  0.319464510755734 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.978569567559099,  0.750000000000000,  0.680535489244266 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.478569567559098,  0.750000000000000,  0.819464510755734 ]    mass: 87.620000    reduced_to: 12supercell:  lattice:  - [    15.945255420000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.688107850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.003719439999998 ] # c  points:  - symbol: Si # 1    coordinates: [  0.384121211119581,  0.083333333333333,  0.447473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.884121211119581,  0.083333333333333,  0.447473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 3    coordinates: [  0.384121211119581,  0.416666666666667,  0.447473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 4    coordinates: [  0.884121211119581,  0.416666666666667,  0.447473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 5    coordinates: [  0.384121211119581,  0.750000000000000,  0.447473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 6    coordinates: [  0.884121211119581,  0.750000000000000,  0.447473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 7    coordinates: [  0.384121211119581,  0.083333333333333,  0.947473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 8    coordinates: [  0.884121211119581,  0.083333333333333,  0.947473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 9    coordinates: [  0.384121211119581,  0.416666666666667,  0.947473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 10    coordinates: [  0.884121211119581,  0.416666666666667,  0.947473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 11    coordinates: [  0.384121211119581,  0.750000000000000,  0.947473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 12    coordinates: [  0.884121211119581,  0.750000000000000,  0.947473127209921 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 13    coordinates: [  0.134121211119581,  0.083333333333333,  0.302526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.634121211119581,  0.083333333333333,  0.302526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 15    coordinates: [  0.134121211119581,  0.416666666666667,  0.302526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 16    coordinates: [  0.634121211119581,  0.416666666666667,  0.302526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 17    coordinates: [  0.134121211119581,  0.750000000000000,  0.302526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 18    coordinates: [  0.634121211119581,  0.750000000000000,  0.302526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 19    coordinates: [  0.134121211119581,  0.083333333333333,  0.802526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 20    coordinates: [  0.634121211119581,  0.083333333333333,  0.802526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 21    coordinates: [  0.134121211119581,  0.416666666666667,  0.802526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 22    coordinates: [  0.634121211119581,  0.416666666666667,  0.802526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 23    coordinates: [  0.134121211119581,  0.750000000000000,  0.802526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 24    coordinates: [  0.634121211119581,  0.750000000000000,  0.802526872790079 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 25    coordinates: [  0.115878788880419,  0.250000000000000,  0.052526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.615878788880419,  0.250000000000000,  0.052526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 27    coordinates: [  0.115878788880419,  0.583333333333333,  0.052526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 28    coordinates: [  0.615878788880419,  0.583333333333333,  0.052526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 29    coordinates: [  0.115878788880419,  0.916666666666667,  0.052526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 30    coordinates: [  0.615878788880419,  0.916666666666667,  0.052526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 31    coordinates: [  0.115878788880419,  0.250000000000000,  0.552526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 32    coordinates: [  0.615878788880419,  0.250000000000000,  0.552526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 33    coordinates: [  0.115878788880419,  0.583333333333333,  0.552526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 34    coordinates: [  0.615878788880419,  0.583333333333333,  0.552526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 35    coordinates: [  0.115878788880419,  0.916666666666667,  0.552526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 36    coordinates: [  0.615878788880419,  0.916666666666667,  0.552526872790079 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 37    coordinates: [  0.365878788880419,  0.250000000000000,  0.197473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 38    coordinates: [  0.865878788880419,  0.250000000000000,  0.197473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 39    coordinates: [  0.365878788880419,  0.583333333333333,  0.197473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 40    coordinates: [  0.865878788880419,  0.583333333333333,  0.197473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 41    coordinates: [  0.365878788880419,  0.916666666666667,  0.197473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 42    coordinates: [  0.865878788880419,  0.916666666666667,  0.197473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 43    coordinates: [  0.365878788880419,  0.250000000000000,  0.697473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 44    coordinates: [  0.865878788880419,  0.250000000000000,  0.697473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 45    coordinates: [  0.365878788880419,  0.583333333333333,  0.697473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 46    coordinates: [  0.865878788880419,  0.583333333333333,  0.697473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 47    coordinates: [  0.365878788880419,  0.916666666666667,  0.697473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 48    coordinates: [  0.865878788880419,  0.916666666666667,  0.697473127209921 ]    mass: 28.085500    reduced_to: 37  - symbol: Ca # 49    coordinates: [  0.175450434481270,  0.250000000000000,  0.212835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 50    coordinates: [  0.675450434481270,  0.250000000000000,  0.212835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 51    coordinates: [  0.175450434481270,  0.583333333333333,  0.212835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 52    coordinates: [  0.675450434481270,  0.583333333333333,  0.212835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 53    coordinates: [  0.175450434481270,  0.916666666666667,  0.212835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 54    coordinates: [  0.675450434481270,  0.916666666666667,  0.212835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 55    coordinates: [  0.175450434481270,  0.250000000000000,  0.712835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 56    coordinates: [  0.675450434481270,  0.250000000000000,  0.712835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 57    coordinates: [  0.175450434481270,  0.583333333333333,  0.712835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 58    coordinates: [  0.675450434481270,  0.583333333333333,  0.712835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 59    coordinates: [  0.175450434481270,  0.916666666666667,  0.712835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 60    coordinates: [  0.675450434481270,  0.916666666666667,  0.712835110566800 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 61    coordinates: [  0.074549565518730,  0.083333333333333,  0.462835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 62    coordinates: [  0.574549565518730,  0.083333333333333,  0.462835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 63    coordinates: [  0.074549565518730,  0.416666666666667,  0.462835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 64    coordinates: [  0.574549565518730,  0.416666666666667,  0.462835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 65    coordinates: [  0.074549565518730,  0.750000000000000,  0.462835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 66    coordinates: [  0.574549565518730,  0.750000000000000,  0.462835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 67    coordinates: [  0.074549565518730,  0.083333333333333,  0.962835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 68    coordinates: [  0.574549565518730,  0.083333333333333,  0.962835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 69    coordinates: [  0.074549565518730,  0.416666666666667,  0.962835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 70    coordinates: [  0.574549565518730,  0.416666666666667,  0.962835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 71    coordinates: [  0.074549565518730,  0.750000000000000,  0.962835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 72    coordinates: [  0.574549565518730,  0.750000000000000,  0.962835110566800 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 73    coordinates: [  0.425450434481270,  0.250000000000000,  0.037164889433199 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.925450434481270,  0.250000000000000,  0.037164889433199 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 75    coordinates: [  0.425450434481270,  0.583333333333333,  0.037164889433199 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 76    coordinates: [  0.925450434481270,  0.583333333333333,  0.037164889433199 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 77    coordinates: [  0.425450434481270,  0.916666666666667,  0.037164889433199 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 78    coordinates: [  0.925450434481270,  0.916666666666667,  0.037164889433199 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 79    coordinates: [  0.425450434481270,  0.250000000000000,  0.537164889433200 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 80    coordinates: [  0.925450434481270,  0.250000000000000,  0.537164889433200 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 81    coordinates: [  0.425450434481270,  0.583333333333333,  0.537164889433200 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 82    coordinates: [  0.925450434481270,  0.583333333333333,  0.537164889433200 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 83    coordinates: [  0.425450434481270,  0.916666666666667,  0.537164889433200 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 84    coordinates: [  0.925450434481270,  0.916666666666667,  0.537164889433200 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 85    coordinates: [  0.324549565518730,  0.083333333333333,  0.287164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 86    coordinates: [  0.824549565518730,  0.083333333333333,  0.287164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 87    coordinates: [  0.324549565518730,  0.416666666666667,  0.287164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 88    coordinates: [  0.824549565518730,  0.416666666666667,  0.287164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 89    coordinates: [  0.324549565518730,  0.750000000000000,  0.287164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 90    coordinates: [  0.824549565518730,  0.750000000000000,  0.287164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 91    coordinates: [  0.324549565518730,  0.083333333333333,  0.787164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 92    coordinates: [  0.824549565518730,  0.083333333333333,  0.787164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 93    coordinates: [  0.324549565518730,  0.416666666666667,  0.787164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 94    coordinates: [  0.824549565518730,  0.416666666666667,  0.787164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 95    coordinates: [  0.324549565518730,  0.750000000000000,  0.787164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 96    coordinates: [  0.824549565518730,  0.750000000000000,  0.787164889433200 ]    mass: 40.078000    reduced_to: 85  - symbol: Sr # 97    coordinates: [  0.260715216220451,  0.083333333333333,  0.090267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 98    coordinates: [  0.760715216220450,  0.083333333333333,  0.090267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 99    coordinates: [  0.260715216220451,  0.416666666666667,  0.090267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 100    coordinates: [  0.760715216220450,  0.416666666666667,  0.090267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 101    coordinates: [  0.260715216220451,  0.750000000000000,  0.090267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 102    coordinates: [  0.760715216220450,  0.750000000000000,  0.090267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 103    coordinates: [  0.260715216220451,  0.083333333333333,  0.590267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 104    coordinates: [  0.760715216220450,  0.083333333333333,  0.590267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 105    coordinates: [  0.260715216220451,  0.416666666666667,  0.590267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 106    coordinates: [  0.760715216220450,  0.416666666666667,  0.590267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 107    coordinates: [  0.260715216220451,  0.750000000000000,  0.590267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 108    coordinates: [  0.760715216220450,  0.750000000000000,  0.590267744622133 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 109    coordinates: [  0.010715216220451,  0.083333333333333,  0.159732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 110    coordinates: [  0.510715216220451,  0.083333333333333,  0.159732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 111    coordinates: [  0.010715216220451,  0.416666666666667,  0.159732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 112    coordinates: [  0.510715216220451,  0.416666666666667,  0.159732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 113    coordinates: [  0.010715216220451,  0.750000000000000,  0.159732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 114    coordinates: [  0.510715216220451,  0.750000000000000,  0.159732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 115    coordinates: [  0.010715216220451,  0.083333333333333,  0.659732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 116    coordinates: [  0.510715216220451,  0.083333333333333,  0.659732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 117    coordinates: [  0.010715216220451,  0.416666666666667,  0.659732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 118    coordinates: [  0.510715216220451,  0.416666666666667,  0.659732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 119    coordinates: [  0.010715216220451,  0.750000000000000,  0.659732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 120    coordinates: [  0.510715216220451,  0.750000000000000,  0.659732255377867 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 121    coordinates: [  0.489284783779549,  0.250000000000000,  0.340267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 122    coordinates: [  0.989284783779550,  0.250000000000000,  0.340267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 123    coordinates: [  0.489284783779549,  0.583333333333333,  0.340267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 124    coordinates: [  0.989284783779550,  0.583333333333333,  0.340267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 125    coordinates: [  0.489284783779549,  0.916666666666667,  0.340267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 126    coordinates: [  0.989284783779550,  0.916666666666667,  0.340267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 127    coordinates: [  0.489284783779549,  0.250000000000000,  0.840267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 128    coordinates: [  0.989284783779550,  0.250000000000000,  0.840267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 129    coordinates: [  0.489284783779549,  0.583333333333333,  0.840267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 130    coordinates: [  0.989284783779550,  0.583333333333333,  0.840267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 131    coordinates: [  0.489284783779549,  0.916666666666667,  0.840267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 132    coordinates: [  0.989284783779550,  0.916666666666667,  0.840267744622133 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 133    coordinates: [  0.239284783779549,  0.250000000000000,  0.409732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 134    coordinates: [  0.739284783779549,  0.250000000000000,  0.409732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 135    coordinates: [  0.239284783779549,  0.583333333333333,  0.409732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 136    coordinates: [  0.739284783779549,  0.583333333333333,  0.409732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 137    coordinates: [  0.239284783779549,  0.916666666666667,  0.409732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 138    coordinates: [  0.739284783779549,  0.916666666666667,  0.409732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 139    coordinates: [  0.239284783779549,  0.250000000000000,  0.909732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 140    coordinates: [  0.739284783779549,  0.250000000000000,  0.909732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 141    coordinates: [  0.239284783779549,  0.583333333333333,  0.909732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 142    coordinates: [  0.739284783779549,  0.583333333333333,  0.909732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 143    coordinates: [  0.239284783779549,  0.916666666666667,  0.909732255377867 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 144    coordinates: [  0.739284783779549,  0.916666666666667,  0.909732255377867 ]    mass: 87.620000    reduced_to: 133nac:  born_effective_charge:  - # 1 (Si)    - [ -3.932692840000000,  0.000000000000000,  0.042327660000000 ]    - [  0.000000000000000, -6.688799613333335,  0.000000000000000 ]    - [ -0.129373740000000,  0.000000000000000, -4.083533060000000 ]  - # 2 (Si)    - [ -3.932692840000000,  0.000000000000000, -0.042327660000000 ]    - [  0.000000000000000, -6.688799613333335,  0.000000000000000 ]    - [  0.129373740000000,  0.000000000000000, -4.083533060000000 ]  - # 3 (Si)    - [ -3.932692840000000,  0.000000000000000,  0.042327660000000 ]    - [  0.000000000000000, -6.688799613333335,  0.000000000000000 ]    - [ -0.129373740000000,  0.000000000000000, -4.083533060000000 ]  - # 4 (Si)    - [ -3.932692840000000,  0.000000000000000, -0.042327660000000 ]    - [  0.000000000000000, -6.688799613333335,  0.000000000000000 ]    - [  0.129373740000000,  0.000000000000000, -4.083533060000000 ]  - # 5 (Ca)    - [  1.773893650000000,  0.000000000000000, -0.114656970000000 ]    - [  0.000000000000000,  2.381239466666667,  0.000000000000000 ]    - [ -0.033775330000000,  0.000000000000000,  1.841517850000000 ]  - # 6 (Ca)    - [  1.773893650000000,  0.000000000000000,  0.114656970000000 ]    - [  0.000000000000000,  2.381239466666667,  0.000000000000000 ]    - [  0.033775330000000,  0.000000000000000,  1.841517850000000 ]  - # 7 (Ca)    - [  1.773893650000000,  0.000000000000000,  0.114656970000000 ]    - [  0.000000000000000,  2.381239466666667,  0.000000000000000 ]    - [  0.033775330000000,  0.000000000000000,  1.841517850000000 ]  - # 8 (Ca)    - [  1.773893650000000,  0.000000000000000, -0.114656970000000 ]    - [  0.000000000000000,  2.381239466666667,  0.000000000000000 ]    - [ -0.033775330000000,  0.000000000000000,  1.841517850000000 ]  - # 9 (Sr)    - [  2.158799190000000,  0.000000000000000,  0.121204790000000 ]    - [  0.000000000000000,  4.307560146666667,  0.000000000000000 ]    - [  0.039558550000000,  0.000000000000000,  2.242015209999999 ]  - # 10 (Sr)    - [  2.158799190000000,  0.000000000000000, -0.121204790000000 ]    - [  0.000000000000000,  4.307560146666667,  0.000000000000000 ]    - [ -0.039558550000000,  0.000000000000000,  2.242015209999999 ]  - # 11 (Sr)    - [  2.158799190000000,  0.000000000000000, -0.121204790000000 ]    - [  0.000000000000000,  4.307560146666667,  0.000000000000000 ]    - [ -0.039558550000000,  0.000000000000000,  2.242015209999999 ]  - # 12 (Sr)    - [  2.158799190000000,  0.000000000000000,  0.121204790000000 ]    - [  0.000000000000000,  4.307560146666667,  0.000000000000000 ]    - [  0.039558550000000,  0.000000000000000,  2.242015209999999 ]  dielectric_constant:    - [ 16.090359699999997,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, 49.928966520000010,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, 16.107766540000000 ]  unit_conversion_factor: 14.399652dataset:  displacements:  - # 1    - [   -0.0030571456549101,   -0.0010310518992254,    0.0094652412766801 ]    - [    0.0062435413565127,    0.0037941119224454,   -0.0068280968102007 ]    - [    0.0060368746089451,   -0.0079219011193567,   -0.0008942189949945 ]    - [    0.0062977485475948,   -0.0074154109181919,    0.0023130162441341 ]    - [    0.0083968973094986,   -0.0042386978291839,    0.0033949309693433 ]    - [    0.0094494537107838,   -0.0001520580791371,   -0.0032687463817684 ]    - [   -0.0065180385533345,    0.0013747492682964,    0.0074582328916818 ]    - [    0.0008892972585564,   -0.0051358112043685,    0.0085342014072206 ]    - [   -0.0038761122785921,    0.0046479755823082,   -0.0079606580500618 ]    - [   -0.0046292842294704,    0.0017595412661502,    0.0086875624921776 ]    - [    0.0080441616052513,   -0.0058467907062042,    0.0010519042287419 ]    - [   -0.0023331672020202,    0.0012644614839527,   -0.0096414453254176 ]    - [   -0.0065187389262281,    0.0049805584438681,    0.0057183984120462 ]    - [   -0.0082748542795416,   -0.0036586544610988,    0.0042592292949117 ]    - [    0.0072890731387490,   -0.0067341807887254,   -0.0012329727826393 ]    - [   -0.0048268533757522,   -0.0010615898283769,    0.0086933603126338 ]    - [   -0.0075302741358437,   -0.0057622747315888,    0.0031766588354334 ]    - [   -0.0034387614018588,    0.0089256691784078,   -0.0029167361448557 ]    - [    0.0017695790186733,    0.0064835614283281,    0.0074048647051629 ]    - [    0.0096701007861285,    0.0019883170875204,    0.0015924025702035 ]    - [    0.0027137610388169,   -0.0035975828244445,    0.0089270879263879 ]    - [   -0.0016616713421985,   -0.0098369792088433,    0.0006875233780036 ]    - [    0.0001067374415500,   -0.0009069266095854,    0.0099582172723534 ]    - [    0.0053094931877469,    0.0082586985572422,   -0.0018982044752541 ]    - [   -0.0099084656950535,    0.0013476945712442,   -0.0000776331925600 ]    - [   -0.0016540649301803,   -0.0098460553324870,    0.0005650341550310 ]    - [    0.0049090920416621,   -0.0044538266993319,   -0.0074876059631106 ]    - [   -0.0002052650488928,    0.0050847875367072,    0.0086082984361749 ]    - [    0.0036616187968763,    0.0092646585795334,    0.0008710047020772 ]    - [    0.0078262156934945,   -0.0038720296320146,   -0.0048741906453997 ]    - [    0.0073842770896630,   -0.0045921449574155,    0.0049380822748474 ]    - [   -0.0028614901536336,   -0.0001824313595090,    0.0095801144512853 ]    - [   -0.0066833766605191,    0.0053213684070628,    0.0051976451100420 ]    - [    0.0085058420327788,    0.0048211478861149,   -0.0020993295057287 ]    - [    0.0078229247856903,    0.0060564229029472,    0.0014565676840051 ]    - [    0.0005137023305875,    0.0094391007736351,   -0.0032618225734564 ]    - [   -0.0016041305850373,    0.0097707266032585,   -0.0013998809629841 ]    - [   -0.0054704746102099,   -0.0040599132312081,   -0.0073205882341592 ]    - [    0.0064789693798198,    0.0000006629409317,    0.0076172800484075 ]    - [    0.0087079138010110,    0.0002102457341982,   -0.0049120295159347 ]    - [   -0.0027153248047091,    0.0095784750654112,   -0.0009379907388809 ]    - [    0.0053510018061679,   -0.0083195059047452,   -0.0014671745537930 ]    - [   -0.0046580435189356,    0.0069235402307193,   -0.0055106461734822 ]    - [    0.0033621742858918,    0.0080925351213854,   -0.0048173290712211 ]    - [    0.0038334863501209,   -0.0027591873827710,    0.0088142649943256 ]    - [   -0.0036966782530049,   -0.0092745515284305,   -0.0005632617866032 ]    - [   -0.0040037448640460,   -0.0086407554123663,   -0.0030507987425080 ]    - [    0.0098755959218945,    0.0010086086005794,    0.0012063639079055 ]    - [    0.0051635874086458,    0.0037134476587875,   -0.0077167137797588 ]    - [   -0.0000946093318576,    0.0082759420107297,    0.0056124711945243 ]    - [   -0.0019002305022762,    0.0083902498586007,   -0.0050983165210165 ]    - [    0.0090570331091582,    0.0030214943789273,   -0.0029733353288393 ]    - [   -0.0073107122857819,    0.0067463736262592,   -0.0010197689784613 ]    - [    0.0076682382789915,    0.0063388471744998,   -0.0010085326940391 ]    - [   -0.0003987250569927,    0.0049812535828575,    0.0086618780337867 ]    - [    0.0083275935461298,    0.0028994029380253,   -0.0047164232563911 ]    - [   -0.0071333771045889,    0.0049085404052790,   -0.0050021157696988 ]    - [    0.0031444614203137,   -0.0026090693659893,    0.0091271638212325 ]    - [    0.0058527967567768,    0.0079970500489416,    0.0013386413405342 ]    - [   -0.0022606237244286,   -0.0011827827385184,   -0.0096690540059518 ]    - [    0.0029908014310697,   -0.0014800370445804,   -0.0094268020636153 ]    - [   -0.0027725336120236,    0.0095697540981690,    0.0008560746876158 ]    - [    0.0075677682899184,   -0.0019589092853941,   -0.0062363096075887 ]    - [    0.0067917029097462,    0.0001887501435079,    0.0073373799798750 ]    - [   -0.0095683794225700,   -0.0006890156357337,    0.0028233619462358 ]    - [    0.0070677534792870,   -0.0064720853131594,    0.0028563915094419 ]    - [    0.0017594634519022,   -0.0097560390750756,   -0.0013130079691378 ]    - [    0.0062997972435573,   -0.0053606726658698,   -0.0056192297745744 ]    - [   -0.0065872314329275,   -0.0012987981111681,   -0.0074109045004964 ]    - [   -0.0062546053190110,   -0.0060790473049659,   -0.0048913286709631 ]    - [   -0.0065939355978909,    0.0014826909718459,    0.0073703216220782 ]    - [    0.0050008971972453,    0.0015975014801173,   -0.0085111113401017 ]    - [    0.0093816678454934,   -0.0032000215981209,    0.0013206703632609 ]    - [   -0.0030794875092660,    0.0085328360585446,    0.0042080239398411 ]    - [    0.0005534870773382,    0.0083715676522923,    0.0054415537393572 ]    - [   -0.0043948591691389,    0.0012159245236254,    0.0088998168765589 ]    - [   -0.0080056129817622,   -0.0006115305503546,    0.0059612239659505 ]    - [   -0.0002124618699064,    0.0070799616922417,    0.0070589660992404 ]    - [   -0.0099430335458751,    0.0010629913889462,    0.0000783148301999 ]    - [    0.0098007103631341,    0.0009887644833662,   -0.0017229106693005 ]    - [   -0.0061360867854473,    0.0044722976307699,   -0.0065074567123623 ]    - [    0.0069954587688442,    0.0071104889760052,   -0.0007102838415097 ]    - [    0.0021506967511188,   -0.0061998514667780,    0.0075456176204879 ]    - [    0.0067616867083315,    0.0060137268148758,   -0.0042561347082084 ]    - [   -0.0089800959764696,   -0.0032621670432632,    0.0029523113716614 ]    - [   -0.0026586353993356,   -0.0054496414399275,   -0.0079519221569143 ]    - [    0.0049476069907140,    0.0013323419453065,   -0.0085875520380499 ]    - [   -0.0061829845031552,   -0.0078431454967488,    0.0005057384210949 ]    - [   -0.0063035727963464,   -0.0037735207200910,    0.0067842104460435 ]    - [    0.0083064455667225,    0.0003859846524653,   -0.0055546357121901 ]    - [   -0.0017895918280032,   -0.0018106502577801,    0.0096705173973860 ]    - [   -0.0054798862471408,   -0.0057815280030210,    0.0060452279252879 ]    - [    0.0091177198540236,    0.0040891483646810,    0.0003821652982291 ]    - [    0.0035773814345383,    0.0093153336551098,    0.0006533765880401 ]    - [    0.0026340433093087,    0.0001070376771026,   -0.0096462613887644 ]    - [   -0.0004699323105848,   -0.0019412169132415,    0.0097985121584460 ]    - [   -0.0000829024653698,    0.0035552650339612,   -0.0093462943308847 ]    - [   -0.0092763876517056,    0.0001671968716980,    0.0037310423934040 ]    - [    0.0062873282601168,    0.0077258833957571,   -0.0008833057821061 ]    - [    0.0077005420524938,   -0.0058886787548512,    0.0024546108897214 ]    - [    0.0085141067796427,    0.0038147098678031,    0.0035997186514127 ]    - [    0.0029909660473742,    0.0095411528436121,   -0.0001432638066211 ]    - [   -0.0076481499439326,    0.0002493915068531,    0.0064376708762901 ]    - [   -0.0029603737592512,    0.0019472325458304,   -0.0093511749324882 ]    - [    0.0016682210659923,   -0.0097071380189142,    0.0017287307357511 ]    - [    0.0094782449147629,    0.0031860235277090,   -0.0001101245506547 ]    - [   -0.0010601238685499,    0.0036019442100020,   -0.0092683404820585 ]    - [   -0.0034064214958527,    0.0093420063253223,    0.0010598162153083 ]    - [   -0.0055574224534012,    0.0026328037762435,   -0.0078856451828769 ]    - [    0.0071158375509186,   -0.0003858700659014,    0.0070154087722084 ]    - [   -0.0017146924454473,    0.0090204588630189,   -0.0039612058414212 ]    - [    0.0021466952740160,   -0.0097621926061750,    0.0003021504930641 ]    - [    0.0046041711360903,    0.0008286218304151,    0.0088382687225357 ]    - [   -0.0086892337358507,   -0.0043088217180265,   -0.0024354203920510 ]    - [    0.0020624261362617,    0.0089724141190234,    0.0039041238849727 ]    - [    0.0037454184551671,   -0.0074612909252650,   -0.0055046324422482 ]    - 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[    0.0028192384314697,    0.0081806095169493,   -0.0050129355269864 ]    - [   -0.0079601701718732,   -0.0040859896449180,    0.0044654652004515 ]    - [    0.0032742061086850,    0.0014780140189645,    0.0093324728190118 ]    - [    0.0074502058889334,    0.0017883591999595,    0.0064262122268427 ]    - [    0.0089401691319131,    0.0000607299606410,    0.0044799205087443 ]    - [   -0.0040663405035424,   -0.0081911711923212,    0.0040459349237645 ]    - [   -0.0032011727146332,    0.0040171891191340,   -0.0085799000479143 ]    - [   -0.0019176406854488,    0.0098143328709163,    0.0000390448506632 ]    - [    0.0006683637099776,   -0.0091302623160489,    0.0040238787247284 ]    - [   -0.0020110641124050,    0.0094325804815951,   -0.0026423562579689 ]    - [    0.0095740913495665,   -0.0028576153835676,    0.0004132906359374 ]    - [    0.0036938953857520,    0.0007927452929021,   -0.0092588709775923 ]    - [    0.0038596605546054,   -0.0053932282525867,    0.0074843910519643 ]    - 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[   -0.0084784914449180,   -0.0000627738786101,   -0.0053020036079408 ]    - [   -0.0019491100247743,    0.0008150487739060,   -0.0097742859384959 ]    - [   -0.0020130833125295,    0.0053708627066706,    0.0081915401093390 ]    - [   -0.0095391148089875,   -0.0012166288663768,   -0.0027431920936117 ]    - [    0.0093286496515930,    0.0017747617930878,   -0.0031347274611407 ]    - [    0.0022941094490808,    0.0088964005804435,   -0.0039485590470352 ]    - [    0.0040234169505621,   -0.0021644885565156,   -0.0088953417770563 ]    - [   -0.0002982868701949,   -0.0099214267304715,    0.0012150376845822 ]    - [    0.0027236026127271,    0.0036016610834698,   -0.0089224450823620 ]    - [   -0.0014103614847459,   -0.0094972766089216,   -0.0027951059901149 ]    - [   -0.0082627656558005,   -0.0050800075294050,    0.0024331517047879 ]    - [   -0.0099643188941753,    0.0002766763996771,    0.0007973701430595 ]    - [   -0.0007732595957510,    0.0043266120051240,    0.0089823436894107 ]    - [    0.0065364135811900,    0.0065943470789007,   -0.0037134733200373 ]    - [    0.0097869065168774,    0.0005797944030264,    0.0019698475271256 ]    - [   -0.0088714748332744,   -0.0004392345993600,   -0.0045939097998658 ]    - [   -0.0008804326061515,   -0.0069872838776173,   -0.0070994860686964 ]    - [    0.0040141855974539,   -0.0081021794001062,    0.0042709487186909 ]    - [    0.0030403693090367,    0.0008252262658649,    0.0094907932268486 ]    - [   -0.0082565999205116,    0.0020594728731466,   -0.0052523451178860 ]    - [   -0.0054363847427919,   -0.0020753192265085,    0.0081325746868026 ]    - [    0.0005425914646597,   -0.0028653872146799,    0.0095653097499468 ]    - [   -0.0066818560452607,   -0.0013120251271427,    0.0073233455371271 ]    - [   -0.0085167293272979,    0.0015180925407999,    0.0050160459131782 ]    - [    0.0062513839382234,    0.0064231169290588,   -0.0044343847118354 ]    - [   -0.0091315925943997,    0.0032058666178050,   -0.0025172278241646 ]    - [   -0.0059008433312435,   -0.0078839935924262,    0.0017385893749537 ]    - [   -0.0032089482559491,    0.0018863606923340,   -0.0092813950691186 ]    - [   -0.0022207035211777,   -0.0066054284791795,   -0.0071719446789189 ]    - [    0.0097630579209663,    0.0013031864740272,    0.0017275430662560 ]    - [   -0.0075946644865779,   -0.0002016680852009,    0.0065023381425241 ]    - [   -0.0083483158997185,    0.0012758519715297,    0.0053551679138240 ]    - [    0.0019732944410279,    0.0014611283386671,    0.0096938750263737 ]    - [   -0.0006629619595339,    0.0007322695143527,   -0.0099510935478751 ]    - [   -0.0094223461463462,    0.0012303976655630,   -0.0031153675036843 ]    - [   -0.0076478515029311,   -0.0035390476803899,    0.0053838191746233 ]    - [   -0.0024217880435601,    0.0059014505905417,    0.0077011572896198 ]    - [   -0.0087779537097824,    0.0041470201252439,    0.0023978642058589 ]    - [   -0.0066567428929245,   -0.0041811108282546,    0.0061811072065893 ]    - 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[    0.0096893541926323,    0.0075153903219971,    0.0268173721163359 ]  - # 8    - [    0.0430104327434017,    0.0382379623685008,    0.0133079805051533 ]    - [    0.0094515291328762,    0.0156199916875674,    0.0273561934656366 ]    - [   -0.0222988690841113,   -0.0186178716456594,    0.0100218933859920 ]    - [    0.0132579644984246,   -0.0349851435653045,    0.0088235238294147 ]    - [   -0.0182138490182607,   -0.0282144794821271,    0.0070650716812122 ]    - [   -0.0151192106060223,   -0.0407566316431225,   -0.0257123132938215 ]    - [    0.0418055018539300,   -0.0225390971042893,    0.0105385889498325 ]    - [   -0.0018828492387636,   -0.0315089319963198,    0.0262422488933484 ]    - [   -0.0237725135975496,   -0.0009720531042423,   -0.0128448233192393 ]    - [    0.0086574280112477,   -0.0301936358612633,    0.0234512820717783 ]    - [   -0.0162156275863927,    0.0358191662460172,   -0.0205579891181898 ]    - [   -0.0194918267870782,   -0.0186507373011012,    0.0028782490522022 ]    - 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[   -0.0147596831261713,   -0.0098950078573550,    0.0005411422754449 ]  - # 73    - [   -0.0485197311609517,    0.0304442111569287,   -0.0112224099233658 ]    - [   -0.0193809666913073,   -0.0387880463964896,   -0.0123578874289662 ]    - [   -0.0246959791572533,    0.0121708907671729,    0.0056003738497713 ]    - [    0.0261045311069370,   -0.0226077893667673,    0.0116922728013909 ]    - [   -0.0600649054883902,   -0.0043620679962638,   -0.0079174453838915 ]    - [   -0.0008856456370163,    0.0162329455982720,    0.0457481545809272 ]    - [    0.0050184782982859,    0.0332890925083438,    0.0196883382465867 ]    - [    0.0215028446744876,    0.0193618824354616,   -0.0063985572566005 ]    - [    0.0167367506802396,   -0.0253192562305636,    0.0397327688401926 ]    - [   -0.0295902314243168,    0.0306533140264079,   -0.0070062032380957 ]    - [    0.0401808504491872,    0.0086966334456119,    0.0106167698679556 ]    - [    0.0247940211312825,    0.0152023629713409,    0.0322202072499698 ]    - 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