# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0caa68e-867e-4dec-9e41-6c305bd0737e/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 Sr6YSc(BO3)6 / R-3 (148) / materials id 18043](https://mdr.nims.go.jp/datasets/11c373ca-87e7-48c1-ad7a-3f1e2b31bc91)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.091248096666673,     3.516783719999996,     3.084152529999997 ] # a  - [    -6.091248093333327,     3.516783729999996,     3.084152529999997 ] # b  - [    -0.000000003333328,    -7.033567450000003,     3.084152529999997 ] # c  points:  - symbol: B  # 1    coordinates: [  0.295498270000000,  0.041067820000001,  0.377074810000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.041067820000000,  0.377074810000000,  0.295498270000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.377074810000000,  0.295498270000001,  0.041067820000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.958932180000000,  0.622925190000002,  0.704501730000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.622925190000000,  0.704501730000002,  0.958932180000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.704501730000000,  0.958932180000002,  0.622925190000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.218753890000000,  0.497773770000001,  0.433695290000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.497773780000000,  0.433695280000001,  0.218753890000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.726515200000000,  0.016844320000001,  0.817263520000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.817263520000000,  0.726515200000002,  0.016844320000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.016844320000000,  0.817263520000001,  0.726515200000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.983155680000000,  0.182736480000001,  0.273484800000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.273484800000000,  0.983155680000001,  0.182736480000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.182736480000000,  0.273484800000001,  0.983155680000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.808813680000000,  0.075446890000001,  0.550328600000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.550328600000000,  0.808813660000001,  0.075446910000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.075446910000000,  0.550328580000001,  0.808813680000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.191186320000000,  0.924553110000002,  0.449671400000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.449671400000000,  0.191186340000001,  0.924553090000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.924553090000000,  0.449671420000001,  0.191186320000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.566304710000000,  0.781246120000002,  0.502226220000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.502226220000000,  0.566304720000002,  0.781246110000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.781246110000000,  0.502226230000002,  0.566304710000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.433695290000000,  0.218753880000001,  0.497773780000000 ]    mass: 15.999400  - symbol: Sc # 25    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 44.955912  - symbol: Sr # 26    coordinates: [  0.839221790000000,  0.736307430000002,  0.351690190000000 ]    mass: 87.620000  - symbol: Sr # 27    coordinates: [  0.736307450000000,  0.351690170000002,  0.839221790000000 ]    mass: 87.620000  - symbol: Sr # 28    coordinates: [  0.351690190000000,  0.839221770000002,  0.736307450000000 ]    mass: 87.620000  - symbol: Sr # 29    coordinates: [  0.160778210000000,  0.263692570000001,  0.648309810000000 ]    mass: 87.620000  - symbol: Sr # 30    coordinates: [  0.263692550000000,  0.648309830000001,  0.160778210000000 ]    mass: 87.620000  - symbol: Sr # 31    coordinates: [  0.648309810000000,  0.160778230000001,  0.263692550000000 ]    mass: 87.620000  - symbol: Y  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.082084983641921,     0.047391787372383,     0.108079392990765 ] # a*  - [    -0.082084983564118,     0.047391787450186,     0.108079392990766 ] # b*  - [    -0.000000000077803,    -0.094783574822570,     0.108079392990765 ] # c*unit_cell:  lattice:  - [    12.182496190000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -6.091248090000000,    10.550351180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.252457590000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.057617970000000,  0.860805490000000,  0.237880300000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.803187520000000,  0.942382030000000,  0.237880300000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.139194510000000,  0.196812480000000,  0.237880300000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.196812480000000,  0.057617970000000,  0.762119700000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.860805490000000,  0.803187520000000,  0.762119700000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.942382030000000,  0.139194510000000,  0.762119700000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.724284630000000,  0.194138820000000,  0.571213630000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.469854180000000,  0.275715370000000,  0.571213630000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.805861180000000,  0.530145820000000,  0.571213630000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.863479150000000,  0.390951300000000,  0.095453040000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.527472150000000,  0.136520850000000,  0.095453040000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.609048700000000,  0.472527850000000,  0.095453040000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 13    coordinates: [  0.390951300000000,  0.527472150000000,  0.904546960000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.136520850000000,  0.609048700000000,  0.904546960000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.472527850000000,  0.863479150000000,  0.904546960000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.530145820000000,  0.724284630000000,  0.428786370000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.194138820000000,  0.469854180000000,  0.428786370000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.275715370000000,  0.805861180000000,  0.428786370000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.835346240000000,  0.949712360000000,  0.383407650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.114366130000000,  0.164653760000000,  0.383407650000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.206307520000000,  0.702944160000000,  0.520207680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.297055840000000,  0.503363360000000,  0.520207680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.496636640000000,  0.793692480000000,  0.520207680000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.503363360000000,  0.206307520000000,  0.479792320000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.793692480000000,  0.297055840000000,  0.479792320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.702944160000000,  0.496636640000000,  0.479792320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.330617290000000,  0.927867790000000,  0.478196390000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.072132210000000,  0.402749480000000,  0.478196390000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.597250520000000,  0.669382710000000,  0.478196390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.669382710000000,  0.072132210000000,  0.521803610000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.927867790000000,  0.597250520000000,  0.521803610000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.402749480000000,  0.330617290000000,  0.521803610000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.949712360000000,  0.114366130000000,  0.616592350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.885633870000000,  0.835346240000000,  0.616592350000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.164653760000000,  0.050287640000000,  0.616592350000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.050287640000000,  0.885633870000000,  0.383407650000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.502012910000000,  0.283045690000000,  0.716740980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 38    coordinates: [  0.781032790000000,  0.497987090000000,  0.716740980000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 39    coordinates: [  0.872974180000000,  0.036277500000000,  0.853541020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 40    coordinates: [  0.963722500000000,  0.836696700000000,  0.853541020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 41    coordinates: [  0.163303300000000,  0.127025820000000,  0.853541020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 42    coordinates: [  0.170030030000000,  0.539640850000000,  0.813125650000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 43    coordinates: [  0.460359150000000,  0.630389170000000,  0.813125650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 44    coordinates: [  0.369610830000000,  0.829969970000000,  0.813125650000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 45    coordinates: [  0.997283950000000,  0.261201130000000,  0.811529720000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 46    coordinates: [  0.738798870000000,  0.736082820000000,  0.811529720000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 47    coordinates: [  0.263917180000000,  0.002716050000000,  0.811529720000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 48    coordinates: [  0.336049380000000,  0.405465540000000,  0.855136940000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 49    coordinates: [  0.594534460000000,  0.930583850000000,  0.855136940000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 50    coordinates: [  0.069416150000000,  0.663950620000000,  0.855136940000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 51    coordinates: [  0.616379030000000,  0.447699460000000,  0.949925680000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 52    coordinates: [  0.552300540000000,  0.168679570000000,  0.949925680000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 53    coordinates: [  0.831320430000000,  0.383620970000000,  0.949925680000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 54    coordinates: [  0.716954310000000,  0.218967210000000,  0.716740980000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 55    coordinates: [  0.168679570000000,  0.616379030000000,  0.050074320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 56    coordinates: [  0.447699460000000,  0.831320430000000,  0.050074320000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 57    coordinates: [  0.539640850000000,  0.369610830000000,  0.186874350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 58    coordinates: [  0.630389170000000,  0.170030030000000,  0.186874350000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 59    coordinates: [  0.829969970000000,  0.460359150000000,  0.186874350000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 60    coordinates: [  0.836696700000000,  0.872974180000000,  0.146458980000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 61    coordinates: [  0.127025820000000,  0.963722500000000,  0.146458980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 62    coordinates: [  0.036277500000000,  0.163303300000000,  0.146458980000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 63    coordinates: [  0.663950620000000,  0.594534460000000,  0.144863060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 64    coordinates: [  0.405465540000000,  0.069416150000000,  0.144863060000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 65    coordinates: [  0.930583850000000,  0.336049380000000,  0.144863060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 66    coordinates: [  0.002716050000000,  0.738798870000000,  0.188470280000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 67    coordinates: [  0.261201130000000,  0.263917180000000,  0.188470280000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 68    coordinates: [  0.736082820000000,  0.997283950000000,  0.188470280000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 69    coordinates: [  0.283045690000000,  0.781032790000000,  0.283259020000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 70    coordinates: [  0.218967210000000,  0.502012910000000,  0.283259020000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 71    coordinates: [  0.497987090000000,  0.716954310000000,  0.283259020000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 72    coordinates: [  0.383620970000000,  0.552300540000000,  0.050074320000000 ]    mass: 15.999400    reduced_to: 36  - symbol: Sc # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 74    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 75    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sr # 76    coordinates: [  0.196815320000000,  0.290716280000000,  0.642406470000000 ]    mass: 87.620000    reduced_to: 76  - symbol: Sr # 77    coordinates: [  0.093900980000000,  0.803184680000000,  0.642406470000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 78    coordinates: [  0.709283720000000,  0.906099020000000,  0.642406470000000 ]    mass: 87.620000    reduced_to: 78  - symbol: Sr # 79    coordinates: [  0.803184680000000,  0.709283720000000,  0.357593530000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 80    coordinates: [  0.906099020000000,  0.196815320000000,  0.357593530000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 81    coordinates: [  0.290716280000000,  0.093900980000000,  0.357593530000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 82    coordinates: [  0.863481990000000,  0.624049610000000,  0.975739800000000 ]    mass: 87.620000    reduced_to: 76  - symbol: Sr # 83    coordinates: [  0.760567650000000,  0.136518010000000,  0.975739800000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 84    coordinates: [  0.375950390000000,  0.239432350000000,  0.975739800000000 ]    mass: 87.620000    reduced_to: 78  - symbol: Sr # 85    coordinates: [  0.469851340000000,  0.042617060000000,  0.690926870000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 86    coordinates: [  0.572765690000000,  0.530148660000000,  0.690926870000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 87    coordinates: [  0.957382940000000,  0.427234310000000,  0.690926870000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 88    coordinates: [  0.530148660000000,  0.957382940000000,  0.309073130000000 ]    mass: 87.620000    reduced_to: 76  - symbol: Sr # 89    coordinates: [  0.427234310000000,  0.469851340000000,  0.309073130000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 90    coordinates: [  0.042617060000000,  0.572765690000000,  0.309073130000000 ]    mass: 87.620000    reduced_to: 78  - symbol: Sr # 91    coordinates: [  0.136518010000000,  0.375950390000000,  0.024260200000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 92    coordinates: [  0.239432350000000,  0.863481990000000,  0.024260200000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 93    coordinates: [  0.624049610000000,  0.760567650000000,  0.024260200000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Y  # 94    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 94  - symbol: Y  # 95    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 88.905850    reduced_to: 94  - symbol: Y  # 96    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 88.905850    reduced_to: 94supercell:  lattice:  - [    12.182496190000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -6.091248090000000,    10.550351180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.252457590000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.057617970000000,  0.860805490000000,  0.237880300000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.803187520000000,  0.942382030000000,  0.237880300000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.139194510000000,  0.196812480000000,  0.237880300000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.196812480000000,  0.057617970000000,  0.762119700000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.860805490000000,  0.803187520000000,  0.762119700000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.942382030000000,  0.139194510000000,  0.762119700000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.724284630000000,  0.194138820000000,  0.571213630000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.469854180000000,  0.275715370000000,  0.571213630000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.805861180000000,  0.530145820000000,  0.571213630000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.863479150000000,  0.390951300000000,  0.095453040000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.527472150000000,  0.136520850000000,  0.095453040000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.609048700000000,  0.472527850000000,  0.095453040000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 13    coordinates: [  0.390951300000000,  0.527472150000000,  0.904546960000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.136520850000000,  0.609048700000000,  0.904546960000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.472527850000000,  0.863479150000000,  0.904546960000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.530145820000000,  0.724284630000000,  0.428786370000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.194138820000000,  0.469854180000000,  0.428786370000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.275715370000000,  0.805861180000000,  0.428786370000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.835346240000000,  0.949712360000000,  0.383407650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.114366130000000,  0.164653760000000,  0.383407650000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.206307520000000,  0.702944160000000,  0.520207680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.297055840000000,  0.503363360000000,  0.520207680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.496636640000000,  0.793692480000000,  0.520207680000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.503363360000000,  0.206307520000000,  0.479792320000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.793692480000000,  0.297055840000000,  0.479792320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.702944160000000,  0.496636640000000,  0.479792320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.330617290000000,  0.927867790000000,  0.478196390000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.072132210000000,  0.402749480000000,  0.478196390000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.597250520000000,  0.669382710000000,  0.478196390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.669382710000000,  0.072132210000000,  0.521803610000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.927867790000000,  0.597250520000000,  0.521803610000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.402749480000000,  0.330617290000000,  0.521803610000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.949712360000000,  0.114366130000000,  0.616592350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.885633870000000,  0.835346240000000,  0.616592350000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.164653760000000,  0.050287640000000,  0.616592350000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.050287640000000,  0.885633870000000,  0.383407650000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.502012910000000,  0.283045690000000,  0.716740980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 38    coordinates: [  0.781032790000000,  0.497987090000000,  0.716740980000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 39    coordinates: [  0.872974180000000,  0.036277500000000,  0.853541020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 40    coordinates: [  0.963722500000000,  0.836696700000000,  0.853541020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 41    coordinates: [  0.163303300000000,  0.127025820000000,  0.853541020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 42    coordinates: [  0.170030030000000,  0.539640850000000,  0.813125650000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 43    coordinates: [  0.460359150000000,  0.630389170000000,  0.813125650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 44    coordinates: [  0.369610830000000,  0.829969970000000,  0.813125650000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 45    coordinates: [  0.997283950000000,  0.261201130000000,  0.811529720000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 46    coordinates: [  0.738798870000000,  0.736082820000000,  0.811529720000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 47    coordinates: [  0.263917180000000,  0.002716050000000,  0.811529720000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 48    coordinates: [  0.336049380000000,  0.405465540000000,  0.855136940000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 49    coordinates: [  0.594534460000000,  0.930583850000000,  0.855136940000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 50    coordinates: [  0.069416150000000,  0.663950620000000,  0.855136940000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 51    coordinates: [  0.616379030000000,  0.447699460000000,  0.949925680000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 52    coordinates: [  0.552300540000000,  0.168679570000000,  0.949925680000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 53    coordinates: [  0.831320430000000,  0.383620970000000,  0.949925680000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 54    coordinates: [  0.716954310000000,  0.218967210000000,  0.716740980000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 55    coordinates: [  0.168679570000000,  0.616379030000000,  0.050074320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 56    coordinates: [  0.447699460000000,  0.831320430000000,  0.050074320000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 57    coordinates: [  0.539640850000000,  0.369610830000000,  0.186874350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 58    coordinates: [  0.630389170000000,  0.170030030000000,  0.186874350000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 59    coordinates: [  0.829969970000000,  0.460359150000000,  0.186874350000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 60    coordinates: [  0.836696700000000,  0.872974180000000,  0.146458980000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 61    coordinates: [  0.127025820000000,  0.963722500000000,  0.146458980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 62    coordinates: [  0.036277500000000,  0.163303300000000,  0.146458980000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 63    coordinates: [  0.663950620000000,  0.594534460000000,  0.144863060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 64    coordinates: [  0.405465540000000,  0.069416150000000,  0.144863060000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 65    coordinates: [  0.930583850000000,  0.336049380000000,  0.144863060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 66    coordinates: [  0.002716050000000,  0.738798870000000,  0.188470280000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 67    coordinates: [  0.261201130000000,  0.263917180000000,  0.188470280000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 68    coordinates: [  0.736082820000000,  0.997283950000000,  0.188470280000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 69    coordinates: [  0.283045690000000,  0.781032790000000,  0.283259020000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 70    coordinates: [  0.218967210000000,  0.502012910000000,  0.283259020000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 71    coordinates: [  0.497987090000000,  0.716954310000000,  0.283259020000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 72    coordinates: [  0.383620970000000,  0.552300540000000,  0.050074320000000 ]    mass: 15.999400    reduced_to: 36  - symbol: Sc # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 74    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 75    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sr # 76    coordinates: [  0.196815320000000,  0.290716280000000,  0.642406470000000 ]    mass: 87.620000    reduced_to: 76  - symbol: Sr # 77    coordinates: [  0.093900980000000,  0.803184680000000,  0.642406470000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 78    coordinates: [  0.709283720000000,  0.906099020000000,  0.642406470000000 ]    mass: 87.620000    reduced_to: 78  - symbol: Sr # 79    coordinates: [  0.803184680000000,  0.709283720000000,  0.357593530000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 80    coordinates: [  0.906099020000000,  0.196815320000000,  0.357593530000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 81    coordinates: [  0.290716280000000,  0.093900980000000,  0.357593530000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 82    coordinates: [  0.863481990000000,  0.624049610000000,  0.975739800000000 ]    mass: 87.620000    reduced_to: 76  - symbol: Sr # 83    coordinates: [  0.760567650000000,  0.136518010000000,  0.975739800000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 84    coordinates: [  0.375950390000000,  0.239432350000000,  0.975739800000000 ]    mass: 87.620000    reduced_to: 78  - symbol: Sr # 85    coordinates: [  0.469851340000000,  0.042617060000000,  0.690926870000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 86    coordinates: [  0.572765690000000,  0.530148660000000,  0.690926870000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 87    coordinates: [  0.957382940000000,  0.427234310000000,  0.690926870000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 88    coordinates: [  0.530148660000000,  0.957382940000000,  0.309073130000000 ]    mass: 87.620000    reduced_to: 76  - symbol: Sr # 89    coordinates: [  0.427234310000000,  0.469851340000000,  0.309073130000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 90    coordinates: [  0.042617060000000,  0.572765690000000,  0.309073130000000 ]    mass: 87.620000    reduced_to: 78  - symbol: Sr # 91    coordinates: [  0.136518010000000,  0.375950390000000,  0.024260200000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 92    coordinates: [  0.239432350000000,  0.863481990000000,  0.024260200000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 93    coordinates: [  0.624049610000000,  0.760567650000000,  0.024260200000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Y  # 94    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 94  - symbol: Y  # 95    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 88.905850    reduced_to: 94  - symbol: Y  # 96    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 88.905850    reduced_to: 94displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000082085,  0.0000000000000000 ]  forces:  - [  -0.1830019100000000, -0.0130512200000000,  0.0629224100000000 ]  - [   0.0043233900000000, -0.0038777200000000, -0.0037997200000000 ]  - [  -0.0012439500000000,  0.0006792900000000,  0.0017115200000000 ]  - [  -0.0007036000000000,  0.0001200500000000, -0.0018698500000000 ]  - [  -0.0005431200000000, -0.0000292100000000, -0.0008006800000000 ]  - [   0.0005275800000000,  0.0003076100000000, -0.0005204200000000 ]  - [   0.0000212900000000, -0.0003687800000000, -0.0004441100000000 ]  - [  -0.0003173900000000,  0.0002728200000000, -0.0002017900000000 ]  - [   0.0002242200000000,  0.0002644900000000, -0.0008104300000000 ]  - [   0.0005882300000000, -0.0003207700000000, -0.0000075200000000 ]  - [   0.0009231000000000,  0.0005165800000000,  0.0000760800000000 ]  - 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