# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff653e6e-83d7-4244-9cfa-0c8839894e01/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 Sr3Sc(BO3)3 / R-3 (148) / materials id 17562](https://mdr.nims.go.jp/datasets/b1c9fa76-618c-47b2-8731-b290019a4e7c)

## 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:  - [     6.026701950000005,     3.479517996666663,     3.061603899999997 ] # a  - [    -6.026701949999993,     3.479517986666663,     3.061603899999997 ] # b  - [     0.000000000000006,    -6.959035983333336,     3.061603899999997 ] # c  points:  - symbol: B  # 1    coordinates: [  0.039780060000000,  0.289942280000000,  0.368899180000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.289942270000000,  0.368899190000001,  0.039780060000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.368899180000000,  0.039780070000001,  0.289942270000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.710057730000000,  0.631100810000002,  0.960219940000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.631100820000000,  0.960219930000002,  0.710057730000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.960219940000000,  0.710057720000002,  0.631100820000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.261936940000000,  0.171219400000001,  0.984907300000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.171219410000000,  0.984907290000001,  0.261936940000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.190623260000000,  0.443639530000002,  0.918431280000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.918431280000000,  0.190623270000002,  0.443639520000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.443639520000000,  0.918431290000001,  0.190623260000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.556360480000000,  0.081568710000002,  0.809376740000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.809376740000000,  0.556360470000002,  0.081568720000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.081568720000000,  0.809376730000001,  0.556360480000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.433322140000000,  0.492479730000001,  0.215375420000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.215375420000000,  0.433322140000001,  0.492479730000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.492479730000000,  0.215375420000001,  0.433322140000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.566677860000000,  0.507520270000002,  0.784624580000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.784624580000000,  0.566677860000002,  0.507520270000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.507520270000000,  0.784624580000002,  0.566677860000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.015092700000000,  0.738063070000002,  0.828780590000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.828780590000000,  0.015092710000002,  0.738063060000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.738063060000000,  0.828780600000002,  0.015092700000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.984907300000000,  0.261936930000001,  0.171219410000000 ]    mass: 15.999400  - symbol: Sc # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 26    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 44.955912  - symbol: Sr # 27    coordinates: [  0.260730750000000,  0.162413450000001,  0.651167920000000 ]    mass: 87.620000  - symbol: Sr # 28    coordinates: [  0.162413460000000,  0.651167910000001,  0.260730750000000 ]    mass: 87.620000  - symbol: Sr # 29    coordinates: [  0.651167920000000,  0.260730740000001,  0.162413460000000 ]    mass: 87.620000  - symbol: Sr # 30    coordinates: [  0.739269250000000,  0.837586550000002,  0.348832080000000 ]    mass: 87.620000  - symbol: Sr # 31    coordinates: [  0.837586540000000,  0.348832090000002,  0.739269250000000 ]    mass: 87.620000  - symbol: Sr # 32    coordinates: [  0.348832080000000,  0.739269260000002,  0.837586540000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.082964116013818,     0.047899354757132,     0.108875394799874 ] # a*  - [    -0.082964116093297,     0.047899354757132,     0.108875394799874 ] # b*  - [     0.000000000079479,    -0.095798709514265,     0.108875394799874 ] # c*unit_cell:  lattice:  - [    12.053403899999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -6.026701950000000,    10.438553969999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.184811699999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.806906220000000,  0.863974660000000,  0.232873840000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.057068430000000,  0.193093780000000,  0.232873840000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.136025340000000,  0.942931570000000,  0.232873840000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.942931570000000,  0.806906220000000,  0.767126160000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.863974660000000,  0.057068430000000,  0.767126160000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.193093780000000,  0.136025340000000,  0.767126160000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.473572890000000,  0.197307990000000,  0.566207170000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.723735100000000,  0.526427110000000,  0.566207170000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.802692010000000,  0.276264900000000,  0.566207170000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.609598240000000,  0.140239560000000,  0.100459490000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.530641320000000,  0.390401760000000,  0.100459490000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.859760440000000,  0.469358680000000,  0.100459490000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 13    coordinates: [  0.140239560000000,  0.530641320000000,  0.899540510000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.390401760000000,  0.859760440000000,  0.899540510000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.469358680000000,  0.609598240000000,  0.899540510000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.276264900000000,  0.473572890000000,  0.433792830000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.197307990000000,  0.723735100000000,  0.433792830000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.526427110000000,  0.802692010000000,  0.433792830000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.789249060000000,  0.487780580000000,  0.472687880000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.698531530000000,  0.210750940000000,  0.472687880000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.673058570000000,  0.599133410000000,  0.517564690000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.400866590000000,  0.073925170000000,  0.517564690000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.926074830000000,  0.326941430000000,  0.517564690000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.073925170000000,  0.673058570000000,  0.482435310000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.326941430000000,  0.400866590000000,  0.482435310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.599133410000000,  0.926074830000000,  0.482435310000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.052929710000000,  0.165017010000000,  0.380392430000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.834982990000000,  0.887912700000000,  0.380392430000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.112087300000000,  0.947070290000000,  0.380392430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.947070290000000,  0.834982990000000,  0.619607570000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.165017010000000,  0.112087300000000,  0.619607570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.887912700000000,  0.052929710000000,  0.619607570000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.487780580000000,  0.698531530000000,  0.527312120000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.301468470000000,  0.789249060000000,  0.527312120000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.210750940000000,  0.512219420000000,  0.527312120000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.512219420000000,  0.301468470000000,  0.472687880000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.455915720000000,  0.821113910000000,  0.806021210000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 38    coordinates: [  0.365198200000000,  0.544084280000000,  0.806021210000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 39    coordinates: [  0.339725240000000,  0.932466740000000,  0.850898020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 40    coordinates: [  0.067533260000000,  0.407258510000000,  0.850898020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 41    coordinates: [  0.592741490000000,  0.660274760000000,  0.850898020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 42    coordinates: [  0.740591840000000,  0.006391910000000,  0.815768650000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 43    coordinates: [  0.993608090000000,  0.734199920000000,  0.815768650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 44    coordinates: [  0.265800080000000,  0.259408160000000,  0.815768650000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 45    coordinates: [  0.719596380000000,  0.498350340000000,  0.713725770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 46    coordinates: [  0.501649660000000,  0.221246030000000,  0.713725770000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 47    coordinates: [  0.778753970000000,  0.280403620000000,  0.713725770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 48    coordinates: [  0.613736950000000,  0.168316330000000,  0.952940900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 49    coordinates: [  0.831683670000000,  0.445420640000000,  0.952940900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 50    coordinates: [  0.554579360000000,  0.386263050000000,  0.952940900000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 51    coordinates: [  0.154447250000000,  0.031864870000000,  0.860645460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 52    coordinates: [  0.968135130000000,  0.122582390000000,  0.860645460000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 53    coordinates: [  0.877417610000000,  0.845552750000000,  0.860645460000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 54    coordinates: [  0.178886090000000,  0.634801800000000,  0.806021210000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 55    coordinates: [  0.122582390000000,  0.154447250000000,  0.139354540000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 56    coordinates: [  0.031864870000000,  0.877417610000000,  0.139354540000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 57    coordinates: [  0.006391910000000,  0.265800080000000,  0.184231350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 58    coordinates: [  0.734199920000000,  0.740591840000000,  0.184231350000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 59    coordinates: [  0.259408160000000,  0.993608090000000,  0.184231350000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 60    coordinates: [  0.407258510000000,  0.339725240000000,  0.149101980000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 61    coordinates: [  0.660274760000000,  0.067533260000000,  0.149101980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 62    coordinates: [  0.932466740000000,  0.592741490000000,  0.149101980000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 63    coordinates: [  0.386263050000000,  0.831683670000000,  0.047059100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 64    coordinates: [  0.168316330000000,  0.554579360000000,  0.047059100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 65    coordinates: [  0.445420640000000,  0.613736950000000,  0.047059100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 66    coordinates: [  0.280403620000000,  0.501649660000000,  0.286274230000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 67    coordinates: [  0.498350340000000,  0.778753970000000,  0.286274230000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 68    coordinates: [  0.221246030000000,  0.719596380000000,  0.286274230000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 69    coordinates: [  0.821113910000000,  0.365198200000000,  0.193978790000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 70    coordinates: [  0.634801800000000,  0.455915720000000,  0.193978790000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 71    coordinates: [  0.544084280000000,  0.178886090000000,  0.193978790000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 72    coordinates: [  0.845552750000000,  0.968135130000000,  0.139354540000000 ]    mass: 15.999400    reduced_to: 36  - symbol: Sc # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 74  - symbol: Sc # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 74  - symbol: Sc # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 78    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 74  - symbol: Sr # 79    coordinates: [  0.902626710000000,  0.706936120000000,  0.358104040000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 80    coordinates: [  0.804309420000000,  0.097373290000000,  0.358104040000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 81    coordinates: [  0.293063880000000,  0.195690580000000,  0.358104040000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 82    coordinates: [  0.097373290000000,  0.293063880000000,  0.641895960000000 ]    mass: 87.620000    reduced_to: 82  - symbol: Sr # 83    coordinates: [  0.195690580000000,  0.902626710000000,  0.641895960000000 ]    mass: 87.620000    reduced_to: 83  - symbol: Sr # 84    coordinates: [  0.706936120000000,  0.804309420000000,  0.641895960000000 ]    mass: 87.620000    reduced_to: 84  - symbol: Sr # 85    coordinates: [  0.569293370000000,  0.040269450000000,  0.691437370000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 86    coordinates: [  0.470976090000000,  0.430706630000000,  0.691437370000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 87    coordinates: [  0.959730550000000,  0.529023910000000,  0.691437370000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 88    coordinates: [  0.764039960000000,  0.626397220000000,  0.975229300000000 ]    mass: 87.620000    reduced_to: 82  - symbol: Sr # 89    coordinates: [  0.862357250000000,  0.235960040000000,  0.975229300000000 ]    mass: 87.620000    reduced_to: 83  - symbol: Sr # 90    coordinates: [  0.373602780000000,  0.137642750000000,  0.975229300000000 ]    mass: 87.620000    reduced_to: 84  - symbol: Sr # 91    coordinates: [  0.235960040000000,  0.373602780000000,  0.024770700000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 92    coordinates: [  0.137642750000000,  0.764039960000000,  0.024770700000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 93    coordinates: [  0.626397220000000,  0.862357250000000,  0.024770700000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 94    coordinates: [  0.430706630000000,  0.959730550000000,  0.308562630000000 ]    mass: 87.620000    reduced_to: 82  - symbol: Sr # 95    coordinates: [  0.529023910000000,  0.569293370000000,  0.308562630000000 ]    mass: 87.620000    reduced_to: 83  - symbol: Sr # 96    coordinates: [  0.040269450000000,  0.470976090000000,  0.308562630000000 ]    mass: 87.620000    reduced_to: 84supercell:  lattice:  - [    12.053403899999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -6.026701950000000,    10.438553969999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.184811699999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.806906220000000,  0.863974660000000,  0.232873840000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.057068430000000,  0.193093780000000,  0.232873840000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.136025340000000,  0.942931570000000,  0.232873840000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.942931570000000,  0.806906220000000,  0.767126160000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.863974660000000,  0.057068430000000,  0.767126160000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.193093780000000,  0.136025340000000,  0.767126160000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.473572890000000,  0.197307990000000,  0.566207170000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.723735100000000,  0.526427110000000,  0.566207170000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.802692010000000,  0.276264900000000,  0.566207170000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.609598240000000,  0.140239560000000,  0.100459490000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.530641320000000,  0.390401760000000,  0.100459490000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.859760440000000,  0.469358680000000,  0.100459490000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 13    coordinates: [  0.140239560000000,  0.530641320000000,  0.899540510000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.390401760000000,  0.859760440000000,  0.899540510000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.469358680000000,  0.609598240000000,  0.899540510000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.276264900000000,  0.473572890000000,  0.433792830000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.197307990000000,  0.723735100000000,  0.433792830000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.526427110000000,  0.802692010000000,  0.433792830000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.789249060000000,  0.487780580000000,  0.472687880000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.698531530000000,  0.210750940000000,  0.472687880000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.673058570000000,  0.599133410000000,  0.517564690000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.400866590000000,  0.073925170000000,  0.517564690000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.926074830000000,  0.326941430000000,  0.517564690000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.073925170000000,  0.673058570000000,  0.482435310000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.326941430000000,  0.400866590000000,  0.482435310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.599133410000000,  0.926074830000000,  0.482435310000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.052929710000000,  0.165017010000000,  0.380392430000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.834982990000000,  0.887912700000000,  0.380392430000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.112087300000000,  0.947070290000000,  0.380392430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.947070290000000,  0.834982990000000,  0.619607570000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.165017010000000,  0.112087300000000,  0.619607570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.887912700000000,  0.052929710000000,  0.619607570000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.487780580000000,  0.698531530000000,  0.527312120000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.301468470000000,  0.789249060000000,  0.527312120000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.210750940000000,  0.512219420000000,  0.527312120000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.512219420000000,  0.301468470000000,  0.472687880000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.455915720000000,  0.821113910000000,  0.806021210000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 38    coordinates: [  0.365198200000000,  0.544084280000000,  0.806021210000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 39    coordinates: [  0.339725240000000,  0.932466740000000,  0.850898020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 40    coordinates: [  0.067533260000000,  0.407258510000000,  0.850898020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 41    coordinates: [  0.592741490000000,  0.660274760000000,  0.850898020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 42    coordinates: [  0.740591840000000,  0.006391910000000,  0.815768650000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 43    coordinates: [  0.993608090000000,  0.734199920000000,  0.815768650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 44    coordinates: [  0.265800080000000,  0.259408160000000,  0.815768650000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 45    coordinates: [  0.719596380000000,  0.498350340000000,  0.713725770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 46    coordinates: [  0.501649660000000,  0.221246030000000,  0.713725770000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 47    coordinates: [  0.778753970000000,  0.280403620000000,  0.713725770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 48    coordinates: [  0.613736950000000,  0.168316330000000,  0.952940900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 49    coordinates: [  0.831683670000000,  0.445420640000000,  0.952940900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 50    coordinates: [  0.554579360000000,  0.386263050000000,  0.952940900000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 51    coordinates: [  0.154447250000000,  0.031864870000000,  0.860645460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 52    coordinates: [  0.968135130000000,  0.122582390000000,  0.860645460000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 53    coordinates: [  0.877417610000000,  0.845552750000000,  0.860645460000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 54    coordinates: [  0.178886090000000,  0.634801800000000,  0.806021210000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 55    coordinates: [  0.122582390000000,  0.154447250000000,  0.139354540000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 56    coordinates: [  0.031864870000000,  0.877417610000000,  0.139354540000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 57    coordinates: [  0.006391910000000,  0.265800080000000,  0.184231350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 58    coordinates: [  0.734199920000000,  0.740591840000000,  0.184231350000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 59    coordinates: [  0.259408160000000,  0.993608090000000,  0.184231350000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 60    coordinates: [  0.407258510000000,  0.339725240000000,  0.149101980000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 61    coordinates: [  0.660274760000000,  0.067533260000000,  0.149101980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 62    coordinates: [  0.932466740000000,  0.592741490000000,  0.149101980000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 63    coordinates: [  0.386263050000000,  0.831683670000000,  0.047059100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 64    coordinates: [  0.168316330000000,  0.554579360000000,  0.047059100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 65    coordinates: [  0.445420640000000,  0.613736950000000,  0.047059100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 66    coordinates: [  0.280403620000000,  0.501649660000000,  0.286274230000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 67    coordinates: [  0.498350340000000,  0.778753970000000,  0.286274230000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 68    coordinates: [  0.221246030000000,  0.719596380000000,  0.286274230000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 69    coordinates: [  0.821113910000000,  0.365198200000000,  0.193978790000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 70    coordinates: [  0.634801800000000,  0.455915720000000,  0.193978790000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 71    coordinates: [  0.544084280000000,  0.178886090000000,  0.193978790000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 72    coordinates: [  0.845552750000000,  0.968135130000000,  0.139354540000000 ]    mass: 15.999400    reduced_to: 36  - symbol: Sc # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 74  - symbol: Sc # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 74  - symbol: Sc # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 78    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 74  - symbol: Sr # 79    coordinates: [  0.902626710000000,  0.706936120000000,  0.358104040000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 80    coordinates: [  0.804309420000000,  0.097373290000000,  0.358104040000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 81    coordinates: [  0.293063880000000,  0.195690580000000,  0.358104040000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 82    coordinates: [  0.097373290000000,  0.293063880000000,  0.641895960000000 ]    mass: 87.620000    reduced_to: 82  - symbol: Sr # 83    coordinates: [  0.195690580000000,  0.902626710000000,  0.641895960000000 ]    mass: 87.620000    reduced_to: 83  - symbol: Sr # 84    coordinates: [  0.706936120000000,  0.804309420000000,  0.641895960000000 ]    mass: 87.620000    reduced_to: 84  - symbol: Sr # 85    coordinates: [  0.569293370000000,  0.040269450000000,  0.691437370000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 86    coordinates: [  0.470976090000000,  0.430706630000000,  0.691437370000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 87    coordinates: [  0.959730550000000,  0.529023910000000,  0.691437370000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 88    coordinates: [  0.764039960000000,  0.626397220000000,  0.975229300000000 ]    mass: 87.620000    reduced_to: 82  - symbol: Sr # 89    coordinates: [  0.862357250000000,  0.235960040000000,  0.975229300000000 ]    mass: 87.620000    reduced_to: 83  - symbol: Sr # 90    coordinates: [  0.373602780000000,  0.137642750000000,  0.975229300000000 ]    mass: 87.620000    reduced_to: 84  - symbol: Sr # 91    coordinates: [  0.235960040000000,  0.373602780000000,  0.024770700000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 92    coordinates: [  0.137642750000000,  0.764039960000000,  0.024770700000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 93    coordinates: [  0.626397220000000,  0.862357250000000,  0.024770700000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 94    coordinates: [  0.430706630000000,  0.959730550000000,  0.308562630000000 ]    mass: 87.620000    reduced_to: 82  - symbol: Sr # 95    coordinates: [  0.529023910000000,  0.569293370000000,  0.308562630000000 ]    mass: 87.620000    reduced_to: 83  - symbol: Sr # 96    coordinates: [  0.040269450000000,  0.470976090000000,  0.308562630000000 ]    mass: 87.620000    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000082964,  0.0000000000000000 ]  forces:  - [  -0.1775238100000000, -0.0001247900000000, -0.0610008000000000 ]  - [  -0.0019434900000000, -0.0005475100000000, -0.0017657900000000 ]  - [   0.0058961100000000,  0.0050856500000000,  0.0049284900000000 ]  - [   0.0001360100000000,  0.0000426600000000,  0.0006962500000000 ]  - [  -0.0010408800000000, -0.0007247700000000,  0.0017764400000000 ]  - [   0.0002033900000000,  0.0004445600000000,  0.0005548300000000 ]  - [   0.0003310300000000, -0.0000665900000000,  0.0001701000000000 ]  - [  -0.0005603300000000, -0.0001273900000000,  0.0004873400000000 ]  - [   0.0000320400000000,  0.0002849900000000, -0.0000280500000000 ]  - [   0.0015101300000000, -0.0005707000000000,  0.0001891400000000 ]  - [   0.0004180200000000, -0.0000568400000000,  0.0003772200000000 ]  - 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