# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/430cb65c-f820-4bc2-bb6c-4d389ef9798d/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 Sr3Y2(BO3)4 / Pna2_1 (33) / materials id 561157](https://mdr.nims.go.jp/datasets/b073640e-9645-46ed-bf43-e0960b5bc66b)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.255670740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     8.642680110000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.161810540000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.035274950000000,  0.662684660000000,  0.225244860000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.300913210000000,  0.652669860000000,  0.681264170000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.699086790000000,  0.347330140000000,  0.181264170000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.829876090000000,  0.849730810000000,  0.430828630000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.670123910000000,  0.349730810000000,  0.930828630000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.170123910000000,  0.150269190000000,  0.930828630000000 ]    mass: 87.620000  - symbol: Sr # 7    coordinates: [  0.329876090000000,  0.650269190000000,  0.430828630000000 ]    mass: 87.620000  - symbol: Sr # 8    coordinates: [  0.800913210000000,  0.847330140000000,  0.681264170000000 ]    mass: 87.620000  - symbol: Sr # 9    coordinates: [  0.199086790000000,  0.152669860000000,  0.181264170000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.464725050000000,  0.162684660000000,  0.725244860000000 ]    mass: 87.620000  - symbol: Sr # 11    coordinates: [  0.964725050000000,  0.337315340000000,  0.725244860000000 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.535274950000000,  0.837315340000000,  0.225244860000000 ]    mass: 87.620000  - symbol: Y  # 13    coordinates: [  0.499450880000000,  0.176978830000000,  0.390969710000000 ]    mass: 88.905850  - symbol: Y  # 14    coordinates: [  0.681494060000000,  0.470441960000000,  0.557149280000000 ]    mass: 88.905850  - symbol: Y  # 15    coordinates: [  0.181494060000000,  0.029558040000000,  0.557149280000000 ]    mass: 88.905850  - symbol: Y  # 16    coordinates: [  0.500549120000000,  0.823021170000000,  0.890969710000000 ]    mass: 88.905850  - symbol: Y  # 17    coordinates: [  0.000549120000000,  0.676978830000000,  0.890969710000000 ]    mass: 88.905850  - symbol: Y  # 18    coordinates: [  0.999450880000000,  0.323021170000000,  0.390969710000000 ]    mass: 88.905850  - symbol: Y  # 19    coordinates: [  0.318505940000000,  0.529558040000000,  0.057149280000000 ]    mass: 88.905850  - symbol: Y  # 20    coordinates: [  0.818505940000000,  0.970441960000000,  0.057149280000000 ]    mass: 88.905850  - symbol: B  # 21    coordinates: [  0.173185680000000,  0.956692020000000,  0.356142700000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.652364820000000,  0.565451760000000,  0.766359130000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.486473430000000,  0.126041420000000,  0.051310610000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.826814320000000,  0.043307980000000,  0.856142700000000 ]    mass: 10.811000  - symbol: B  # 25    coordinates: [  0.013526570000000,  0.626041420000000,  0.551310610000000 ]    mass: 10.811000  - symbol: B  # 26    coordinates: [  0.284691170000000,  0.348208050000000,  0.553769400000000 ]    mass: 10.811000  - symbol: B  # 27    coordinates: [  0.847635180000000,  0.065451760000000,  0.266359130000000 ]    mass: 10.811000  - symbol: B  # 28    coordinates: [  0.715308830000000,  0.651791950000000,  0.053769400000000 ]    mass: 10.811000  - symbol: B  # 29    coordinates: [  0.673185680000000,  0.543307980000000,  0.356142700000000 ]    mass: 10.811000  - symbol: B  # 30    coordinates: [  0.986473430000000,  0.373958580000000,  0.051310610000000 ]    mass: 10.811000  - symbol: B  # 31    coordinates: [  0.347635180000000,  0.434548240000000,  0.266359130000000 ]    mass: 10.811000  - symbol: B  # 32    coordinates: [  0.513526570000000,  0.873958580000000,  0.551310610000000 ]    mass: 10.811000  - symbol: B  # 33    coordinates: [  0.784691170000000,  0.151791950000000,  0.553769400000000 ]    mass: 10.811000  - symbol: B  # 34    coordinates: [  0.152364820000000,  0.934548240000000,  0.766359130000000 ]    mass: 10.811000  - symbol: B  # 35    coordinates: [  0.215308830000000,  0.848208050000000,  0.053769400000000 ]    mass: 10.811000  - symbol: B  # 36    coordinates: [  0.326814320000000,  0.456692020000000,  0.856142700000000 ]    mass: 10.811000  - symbol: O  # 37    coordinates: [  0.586532600000000,  0.451943820000000,  0.415774620000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.884978520000000,  0.193914050000000,  0.846706550000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.890597870000000,  0.971818950000000,  0.200590300000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.462787870000000,  0.956346960000000,  0.480524180000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.207898150000000,  0.468769810000000,  0.321832480000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.707898150000000,  0.031230190000000,  0.321832480000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.962787870000000,  0.543653040000000,  0.480524180000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.556384330000000,  0.073800070000000,  0.125963290000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.943615670000000,  0.573800070000000,  0.625963290000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.384978520000000,  0.306085960000000,  0.846706550000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.609402130000000,  0.471818950000000,  0.700590310000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.130770280000000,  0.988601070000000,  0.059338310000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.684050530000000,  0.985732200000000,  0.809192790000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.277604850000000,  0.768848610000000,  0.121758700000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.913467400000000,  0.951943820000000,  0.915774620000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.440189060000000,  0.294866500000000,  0.273577620000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.390597870000000,  0.528181050000000,  0.200590310000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.265663860000000,  0.271304070000000,  0.478194020000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.109402130000000,  0.028181050000000,  0.700590300000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.369229720000000,  0.488601070000000,  0.559338310000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.940189060000000,  0.205133500000000,  0.273577620000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.222395150000000,  0.268848610000000,  0.621758700000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.777604850000000,  0.731151390000000,  0.121758700000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.086532600000000,  0.048056180000000,  0.415774620000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.413467400000000,  0.548056180000000,  0.915774620000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.615021480000000,  0.693914040000000,  0.346706550000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.184050530000000,  0.514267800000000,  0.809192790000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.384145720000000,  0.261508880000000,  0.047308620000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.722395150000000,  0.231151390000000,  0.621758700000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.443615670000000,  0.926199930000000,  0.625963290000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.869229720000000,  0.011398930000000,  0.559338310000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.792101850000000,  0.531230190000000,  0.821832480000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.734336140000000,  0.728695930000000,  0.978194020000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.292101850000000,  0.968769810000000,  0.821832480000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.115021480000000,  0.806085950000000,  0.346706550000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.559810940000000,  0.705133500000000,  0.773577620000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.115854280000000,  0.761508880000000,  0.547308620000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.537212130000000,  0.043653040000000,  0.980524180000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.056384330000000,  0.426199930000000,  0.125963290000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.059810940000000,  0.794866500000000,  0.773577620000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.037212130000000,  0.456346960000000,  0.980524180000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.630770280000000,  0.511398930000000,  0.059338310000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.765663860000000,  0.228695930000000,  0.478194020000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.615854280000000,  0.738491120000000,  0.547308620000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.884145720000000,  0.238491120000000,  0.047308620000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.315949470000000,  0.014267800000000,  0.309192790000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.815949470000000,  0.485732200000000,  0.309192790000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.234336140000000,  0.771304070000000,  0.978194020000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.137823233141916,     0.000000000159468,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.115704849337528,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.061874255828271 ] # c*unit_cell:  lattice:  - [     7.255670740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     8.642680110000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.161810540000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.035274950000000,  0.662684660000000,  0.225244860000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.300913210000000,  0.652669860000000,  0.681264170000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.699086790000000,  0.347330140000000,  0.181264170000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.829876090000000,  0.849730810000000,  0.430828630000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.670123910000000,  0.349730810000000,  0.930828630000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.170123910000000,  0.150269190000000,  0.930828630000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.329876090000000,  0.650269190000000,  0.430828630000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.800913210000000,  0.847330140000000,  0.681264170000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.199086790000000,  0.152669860000000,  0.181264170000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.464725050000000,  0.162684660000000,  0.725244860000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.964725050000000,  0.337315340000000,  0.725244860000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.535274950000000,  0.837315340000000,  0.225244860000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Y  # 13    coordinates: [  0.499450880000000,  0.176978830000000,  0.390969710000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.681494060000000,  0.470441960000000,  0.557149280000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 15    coordinates: [  0.181494060000000,  0.029558040000000,  0.557149280000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.500549120000000,  0.823021170000000,  0.890969710000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 17    coordinates: [  0.000549120000000,  0.676978830000000,  0.890969710000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.999450880000000,  0.323021170000000,  0.390969710000000 ]    mass: 88.905850    reduced_to: 18  - symbol: Y  # 19    coordinates: [  0.318505940000000,  0.529558040000000,  0.057149280000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.818505940000000,  0.970441960000000,  0.057149280000000 ]    mass: 88.905850    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.173185680000000,  0.956692020000000,  0.356142700000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.652364820000000,  0.565451760000000,  0.766359130000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.486473430000000,  0.126041420000000,  0.051310610000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.826814320000000,  0.043307980000000,  0.856142700000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.013526570000000,  0.626041420000000,  0.551310610000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.284691170000000,  0.348208050000000,  0.553769400000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.847635180000000,  0.065451760000000,  0.266359130000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.715308830000000,  0.651791950000000,  0.053769400000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.673185680000000,  0.543307980000000,  0.356142700000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.986473430000000,  0.373958580000000,  0.051310610000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.347635180000000,  0.434548240000000,  0.266359130000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.513526570000000,  0.873958580000000,  0.551310610000000 ]    mass: 10.811000    reduced_to: 32  - symbol: B  # 33    coordinates: [  0.784691170000000,  0.151791950000000,  0.553769400000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.152364820000000,  0.934548240000000,  0.766359130000000 ]    mass: 10.811000    reduced_to: 34  - symbol: B  # 35    coordinates: [  0.215308830000000,  0.848208050000000,  0.053769400000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.326814320000000,  0.456692020000000,  0.856142700000000 ]    mass: 10.811000    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.586532600000000,  0.451943820000000,  0.415774620000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.884978520000000,  0.193914050000000,  0.846706550000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.890597870000000,  0.971818950000000,  0.200590300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.462787870000000,  0.956346960000000,  0.480524180000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.207898150000000,  0.468769810000000,  0.321832480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.707898150000000,  0.031230190000000,  0.321832480000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.962787870000000,  0.543653040000000,  0.480524180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.556384330000000,  0.073800070000000,  0.125963290000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.943615670000000,  0.573800070000000,  0.625963290000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.384978520000000,  0.306085960000000,  0.846706550000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.609402130000000,  0.471818950000000,  0.700590310000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.130770280000000,  0.988601070000000,  0.059338310000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.684050530000000,  0.985732200000000,  0.809192790000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.277604850000000,  0.768848610000000,  0.121758700000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.913467400000000,  0.951943820000000,  0.915774620000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.440189060000000,  0.294866500000000,  0.273577620000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.390597870000000,  0.528181050000000,  0.200590310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.265663860000000,  0.271304070000000,  0.478194020000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.109402130000000,  0.028181050000000,  0.700590300000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.369229720000000,  0.488601070000000,  0.559338310000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.940189060000000,  0.205133500000000,  0.273577620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.222395150000000,  0.268848610000000,  0.621758700000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.777604850000000,  0.731151390000000,  0.121758700000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.086532600000000,  0.048056180000000,  0.415774620000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.413467400000000,  0.548056180000000,  0.915774620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.615021480000000,  0.693914040000000,  0.346706550000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.184050530000000,  0.514267800000000,  0.809192790000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.384145720000000,  0.261508880000000,  0.047308620000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.722395150000000,  0.231151390000000,  0.621758700000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.443615670000000,  0.926199930000000,  0.625963290000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.869229720000000,  0.011398930000000,  0.559338310000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.792101850000000,  0.531230190000000,  0.821832480000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.734336140000000,  0.728695930000000,  0.978194020000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.292101850000000,  0.968769810000000,  0.821832480000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.115021480000000,  0.806085950000000,  0.346706550000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.559810940000000,  0.705133500000000,  0.773577620000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.115854280000000,  0.761508880000000,  0.547308620000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.537212130000000,  0.043653040000000,  0.980524180000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.056384330000000,  0.426199930000000,  0.125963290000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.059810940000000,  0.794866500000000,  0.773577620000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.037212130000000,  0.456346960000000,  0.980524180000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.630770280000000,  0.511398930000000,  0.059338310000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.765663860000000,  0.228695930000000,  0.478194020000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.615854280000000,  0.738491120000000,  0.547308620000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.884145720000000,  0.238491120000000,  0.047308620000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.315949470000000,  0.014267800000000,  0.309192790000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.815949470000000,  0.485732200000000,  0.309192790000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.234336140000000,  0.771304070000000,  0.978194020000000 ]    mass: 15.999400    reduced_to: 84supercell:  lattice:  - [     7.255670740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     8.642680110000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.161810540000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.035274950000000,  0.662684660000000,  0.225244860000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.300913210000000,  0.652669860000000,  0.681264170000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.699086790000000,  0.347330140000000,  0.181264170000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.829876090000000,  0.849730810000000,  0.430828630000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.670123910000000,  0.349730810000000,  0.930828630000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.170123910000000,  0.150269190000000,  0.930828630000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.329876090000000,  0.650269190000000,  0.430828630000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.800913210000000,  0.847330140000000,  0.681264170000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.199086790000000,  0.152669860000000,  0.181264170000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.464725050000000,  0.162684660000000,  0.725244860000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.964725050000000,  0.337315340000000,  0.725244860000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.535274950000000,  0.837315340000000,  0.225244860000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Y  # 13    coordinates: [  0.499450880000000,  0.176978830000000,  0.390969710000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.681494060000000,  0.470441960000000,  0.557149280000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 15    coordinates: [  0.181494060000000,  0.029558040000000,  0.557149280000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.500549120000000,  0.823021170000000,  0.890969710000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 17    coordinates: [  0.000549120000000,  0.676978830000000,  0.890969710000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.999450880000000,  0.323021170000000,  0.390969710000000 ]    mass: 88.905850    reduced_to: 18  - symbol: Y  # 19    coordinates: [  0.318505940000000,  0.529558040000000,  0.057149280000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.818505940000000,  0.970441960000000,  0.057149280000000 ]    mass: 88.905850    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.173185680000000,  0.956692020000000,  0.356142700000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.652364820000000,  0.565451760000000,  0.766359130000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.486473430000000,  0.126041420000000,  0.051310610000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.826814320000000,  0.043307980000000,  0.856142700000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.013526570000000,  0.626041420000000,  0.551310610000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.284691170000000,  0.348208050000000,  0.553769400000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.847635180000000,  0.065451760000000,  0.266359130000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.715308830000000,  0.651791950000000,  0.053769400000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.673185680000000,  0.543307980000000,  0.356142700000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.986473430000000,  0.373958580000000,  0.051310610000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.347635180000000,  0.434548240000000,  0.266359130000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.513526570000000,  0.873958580000000,  0.551310610000000 ]    mass: 10.811000    reduced_to: 32  - symbol: B  # 33    coordinates: [  0.784691170000000,  0.151791950000000,  0.553769400000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.152364820000000,  0.934548240000000,  0.766359130000000 ]    mass: 10.811000    reduced_to: 34  - symbol: B  # 35    coordinates: [  0.215308830000000,  0.848208050000000,  0.053769400000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.326814320000000,  0.456692020000000,  0.856142700000000 ]    mass: 10.811000    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.586532600000000,  0.451943820000000,  0.415774620000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.884978520000000,  0.193914050000000,  0.846706550000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.890597870000000,  0.971818950000000,  0.200590300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.462787870000000,  0.956346960000000,  0.480524180000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.207898150000000,  0.468769810000000,  0.321832480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.707898150000000,  0.031230190000000,  0.321832480000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.962787870000000,  0.543653040000000,  0.480524180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.556384330000000,  0.073800070000000,  0.125963290000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.943615670000000,  0.573800070000000,  0.625963290000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.384978520000000,  0.306085960000000,  0.846706550000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.609402130000000,  0.471818950000000,  0.700590310000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.130770280000000,  0.988601070000000,  0.059338310000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.684050530000000,  0.985732200000000,  0.809192790000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.277604850000000,  0.768848610000000,  0.121758700000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.913467400000000,  0.951943820000000,  0.915774620000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.440189060000000,  0.294866500000000,  0.273577620000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.390597870000000,  0.528181050000000,  0.200590310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.265663860000000,  0.271304070000000,  0.478194020000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.109402130000000,  0.028181050000000,  0.700590300000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.369229720000000,  0.488601070000000,  0.559338310000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.940189060000000,  0.205133500000000,  0.273577620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.222395150000000,  0.268848610000000,  0.621758700000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.777604850000000,  0.731151390000000,  0.121758700000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.086532600000000,  0.048056180000000,  0.415774620000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.413467400000000,  0.548056180000000,  0.915774620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.615021480000000,  0.693914040000000,  0.346706550000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.184050530000000,  0.514267800000000,  0.809192790000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.384145720000000,  0.261508880000000,  0.047308620000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.722395150000000,  0.231151390000000,  0.621758700000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.443615670000000,  0.926199930000000,  0.625963290000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.869229720000000,  0.011398930000000,  0.559338310000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.792101850000000,  0.531230190000000,  0.821832480000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.734336140000000,  0.728695930000000,  0.978194020000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.292101850000000,  0.968769810000000,  0.821832480000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.115021480000000,  0.806085950000000,  0.346706550000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.559810940000000,  0.705133500000000,  0.773577620000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.115854280000000,  0.761508880000000,  0.547308620000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.537212130000000,  0.043653040000000,  0.980524180000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.056384330000000,  0.426199930000000,  0.125963290000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.059810940000000,  0.794866500000000,  0.773577620000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.037212130000000,  0.456346960000000,  0.980524180000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.630770280000000,  0.511398930000000,  0.059338310000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.765663860000000,  0.228695930000000,  0.478194020000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.615854280000000,  0.738491120000000,  0.547308620000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.884145720000000,  0.238491120000000,  0.047308620000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.315949470000000,  0.014267800000000,  0.309192790000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.815949470000000,  0.485732200000000,  0.309192790000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.234336140000000,  0.771304070000000,  0.978194020000000 ]    mass: 15.999400    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0577803200000000, -0.0095537500000000, -0.0088692400000000 ]  - [   0.0000949300000000,  0.0001299900000000,  0.0000403500000000 ]  - [   0.0076237900000000,  0.0064027100000000,  0.0023138700000000 ]  - 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