# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8dc9bb2-f43c-465a-893d-8eeef59c2d97/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 SiO2 / R-3m (166) / materials id 17909](https://mdr.nims.go.jp/datasets/c6de93c0-f5f3-4710-97cd-a038e96effc6)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     6.831711423333341,     3.944290429999996,     4.958282659999995 ] # a  - [    -6.831711416666660,     3.944290429999996,     4.958282659999995 ] # b  - [    -0.000000006666660,    -7.888580860000004,     4.958282659999995 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.737706980000002,  0.262293030000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.737706980000000,  0.262293020000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.262293020000000,  1.000000000000000,  0.737706980000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.262293030000002,  0.737706980000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.262293020000000,  0.737706980000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.737706980000000,  1.000000000000000,  0.262293020000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.977099760000000,  0.977099770000000,  0.677899660000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.977099760000000,  0.677899670000000,  0.977099760000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.677899660000000,  0.977099770000001,  0.977099760000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.022900230000000,  0.322100330000001,  0.022900230000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.322100330000000,  0.022900230000001,  0.022900230000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.022900230000000,  0.022900230000001,  0.322100330000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.891805120000000,  0.250724870000002,  0.250724840000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.250724840000000,  0.891805150000002,  0.250724840000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.250724840000000,  0.250724870000002,  0.891805120000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.749275160000000,  0.749275140000002,  0.108194880000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.108194880000000,  0.749275140000003,  0.749275160000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.749275160000000,  0.108194860000002,  0.749275160000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.850766750000000,  0.149233240000002,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.850766750000002,  0.149233240000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.149233240000000,  0.500000000000002,  0.850766750000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.149233240000000,  0.850766750000002,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.149233240000002,  0.850766750000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.850766750000000,  0.500000000000003,  0.149233240000000 ]    mass: 15.999400  - symbol: Si # 25    coordinates: [  0.104804250000000,  0.875809920000002,  0.333326240000000 ]    mass: 28.085500  - symbol: Si # 26    coordinates: [  0.875809930000000,  0.333326230000002,  0.104804250000000 ]    mass: 28.085500  - symbol: Si # 27    coordinates: [  0.333326240000000,  0.104804240000002,  0.875809930000000 ]    mass: 28.085500  - symbol: Si # 28    coordinates: [  0.895195750000000,  0.666673780000003,  0.124190070000000 ]    mass: 28.085500  - symbol: Si # 29    coordinates: [  0.666673760000000,  0.124190090000002,  0.895195750000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.124190070000000,  0.895195770000003,  0.666673760000000 ]    mass: 28.085500  - symbol: Si # 31    coordinates: [  0.895195750000000,  0.124190090000002,  0.666673760000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.124190070000000,  0.666673780000003,  0.895195750000000 ]    mass: 28.085500  - symbol: Si # 33    coordinates: [  0.666673760000000,  0.895195770000002,  0.124190070000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.104804250000000,  0.333326230000002,  0.875809930000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.333326240000000,  0.875809920000002,  0.104804250000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.875809930000000,  0.104804240000002,  0.333326240000000 ]    mass: 28.085500  reciprocal_lattice: # without 2pi  - [     0.073188103135656,     0.042255170956746,     0.067227577810849 ] # a*  - [    -0.073188103135656,     0.042255171080449,     0.067227577810849 ] # b*  - [     0.000000000000000,    -0.084510342037195,     0.067227577810849 ] # c*unit_cell:  lattice:  - [    13.663422840000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.831711410000000,    11.832871290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.874847980000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.404373640000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.737706980000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.262293020000000,  0.262293020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.928959690000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.262293020000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.737706980000000,  0.737706980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.766400030000000,  0.532800070000000,  0.210699730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.766400030000000,  0.233599970000000,  0.210699730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.467199930000000,  0.233599970000000,  0.210699730000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.566933300000000,  0.433066700000000,  0.455966930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.866133400000000,  0.433066700000000,  0.455966930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.566933300000000,  0.133866600000000,  0.455966930000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.094053510000000,  0.547026770000000,  0.797751610000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.452973230000000,  0.547026770000000,  0.797751610000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.452973230000000,  0.905946490000000,  0.797751610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.880360100000000,  0.760720180000000,  0.868915060000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.239279820000000,  0.119639900000000,  0.868915060000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.880360100000000,  0.119639900000000,  0.868915060000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.017433420000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.666666670000000,  0.684100090000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.315899910000000,  0.982566580000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.315899910000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.666666670000000,  0.982566580000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.017433420000000,  0.684100090000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.737706980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.404373640000000,  0.333333330000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.928959690000000,  0.595626360000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.262293020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.928959690000000,  0.333333330000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.404373640000000,  0.071040310000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.433066700000000,  0.866133400000000,  0.544033070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.433066700000000,  0.566933300000000,  0.544033070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.133866600000000,  0.566933300000000,  0.544033070000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.233599970000000,  0.766400030000000,  0.789300270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.532800070000000,  0.766400030000000,  0.789300270000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.233599970000000,  0.467199930000000,  0.789300270000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.760720180000000,  0.880360100000000,  0.131084940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.119639900000000,  0.880360100000000,  0.131084940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.119639900000000,  0.239279820000000,  0.131084940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.547026770000000,  0.094053510000000,  0.202248390000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.905946490000000,  0.452973230000000,  0.202248390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.547026770000000,  0.452973230000000,  0.202248390000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.684100090000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.333333330000000,  0.017433420000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.982566580000000,  0.315899910000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.982566580000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.333333330000000,  0.315899910000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.684100090000000,  0.017433420000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.666666670000000,  0.071040310000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.071040310000000,  0.666666670000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.595626360000000,  0.928959690000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.666666670000000,  0.595626360000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.595626360000000,  0.666666670000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.071040310000000,  0.404373640000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.099733360000000,  0.199466740000000,  0.877366400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.099733360000000,  0.900266640000000,  0.877366400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.800533260000000,  0.900266640000000,  0.877366400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.900266640000000,  0.099733360000000,  0.122633600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.199466740000000,  0.099733360000000,  0.122633600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.900266640000000,  0.800533260000000,  0.122633600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.427386850000000,  0.213693430000000,  0.464418280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.786306570000000,  0.213693430000000,  0.464418280000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.786306570000000,  0.572613150000000,  0.464418280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.213693430000000,  0.427386850000000,  0.535581720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.572613150000000,  0.786306570000000,  0.535581720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.213693430000000,  0.786306570000000,  0.535581720000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.350766750000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.350766750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.649233250000000,  0.649233250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.649233250000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.649233250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.350766750000000,  0.350766750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Si # 73    coordinates: [  0.333490780000000,  0.437987230000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 74    coordinates: [  0.104496460000000,  0.666509220000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 75    coordinates: [  0.562012770000000,  0.895503540000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 76    coordinates: [  0.999842550000000,  0.771163130000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 77    coordinates: [  0.771320560000000,  0.000157450000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 78    coordinates: [  0.228836870000000,  0.228679440000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 79    coordinates: [  0.999842550000000,  0.228679440000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 80    coordinates: [  0.228836870000000,  0.000157450000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 80  - symbol: Si # 81    coordinates: [  0.771320560000000,  0.771163130000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 81  - symbol: Si # 82    coordinates: [  0.333490780000000,  0.895503540000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 82  - symbol: Si # 83    coordinates: [  0.562012770000000,  0.666509220000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 83  - symbol: Si # 84    coordinates: [  0.104496460000000,  0.437987230000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 84  - symbol: Si # 85    coordinates: [  0.000157450000000,  0.771320560000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 86    coordinates: [  0.771163130000000,  0.999842550000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 87    coordinates: [  0.228679440000000,  0.228836870000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 88    coordinates: [  0.666509220000000,  0.104496460000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 89    coordinates: [  0.437987230000000,  0.333490780000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 90    coordinates: [  0.895503540000000,  0.562012770000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 91    coordinates: [  0.666509220000000,  0.562012770000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 92    coordinates: [  0.895503540000000,  0.333490780000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 80  - symbol: Si # 93    coordinates: [  0.437987230000000,  0.104496460000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 81  - symbol: Si # 94    coordinates: [  0.000157450000000,  0.228836870000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 82  - symbol: Si # 95    coordinates: [  0.228679440000000,  0.999842550000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 83  - symbol: Si # 96    coordinates: [  0.771163130000000,  0.771320560000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 84  - symbol: Si # 97    coordinates: [  0.666824110000000,  0.104653900000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 98    coordinates: [  0.437829790000000,  0.333175890000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 99    coordinates: [  0.895346100000000,  0.562170210000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 100    coordinates: [  0.333175890000000,  0.437829790000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 101    coordinates: [  0.104653900000000,  0.666824110000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 102    coordinates: [  0.562170210000000,  0.895346100000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 103    coordinates: [  0.333175890000000,  0.895346100000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 104    coordinates: [  0.562170210000000,  0.666824110000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 80  - symbol: Si # 105    coordinates: [  0.104653900000000,  0.437829790000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 81  - symbol: Si # 106    coordinates: [  0.666824110000000,  0.562170210000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 82  - symbol: Si # 107    coordinates: [  0.895346100000000,  0.333175890000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 83  - symbol: Si # 108    coordinates: [  0.437829790000000,  0.104653900000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 84supercell:  lattice:  - [    13.663422840000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.831711410000000,    11.832871290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.874847980000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.404373640000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.737706980000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.262293020000000,  0.262293020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.928959690000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.262293020000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.737706980000000,  0.737706980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.766400030000000,  0.532800070000000,  0.210699730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.766400030000000,  0.233599970000000,  0.210699730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.467199930000000,  0.233599970000000,  0.210699730000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.566933300000000,  0.433066700000000,  0.455966930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.866133400000000,  0.433066700000000,  0.455966930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.566933300000000,  0.133866600000000,  0.455966930000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.094053510000000,  0.547026770000000,  0.797751610000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.452973230000000,  0.547026770000000,  0.797751610000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.452973230000000,  0.905946490000000,  0.797751610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.880360100000000,  0.760720180000000,  0.868915060000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.239279820000000,  0.119639900000000,  0.868915060000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.880360100000000,  0.119639900000000,  0.868915060000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.017433420000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.666666670000000,  0.684100090000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.315899910000000,  0.982566580000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.315899910000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.666666670000000,  0.982566580000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.017433420000000,  0.684100090000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.737706980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.404373640000000,  0.333333330000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.928959690000000,  0.595626360000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.262293020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.928959690000000,  0.333333330000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.404373640000000,  0.071040310000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.433066700000000,  0.866133400000000,  0.544033070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.433066700000000,  0.566933300000000,  0.544033070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.133866600000000,  0.566933300000000,  0.544033070000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.233599970000000,  0.766400030000000,  0.789300270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.532800070000000,  0.766400030000000,  0.789300270000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.233599970000000,  0.467199930000000,  0.789300270000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.760720180000000,  0.880360100000000,  0.131084940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.119639900000000,  0.880360100000000,  0.131084940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.119639900000000,  0.239279820000000,  0.131084940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.547026770000000,  0.094053510000000,  0.202248390000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.905946490000000,  0.452973230000000,  0.202248390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.547026770000000,  0.452973230000000,  0.202248390000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.684100090000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.333333330000000,  0.017433420000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.982566580000000,  0.315899910000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.982566580000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.333333330000000,  0.315899910000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.684100090000000,  0.017433420000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.666666670000000,  0.071040310000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.071040310000000,  0.666666670000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.595626360000000,  0.928959690000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.666666670000000,  0.595626360000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.595626360000000,  0.666666670000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.071040310000000,  0.404373640000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.099733360000000,  0.199466740000000,  0.877366400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.099733360000000,  0.900266640000000,  0.877366400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.800533260000000,  0.900266640000000,  0.877366400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.900266640000000,  0.099733360000000,  0.122633600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.199466740000000,  0.099733360000000,  0.122633600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.900266640000000,  0.800533260000000,  0.122633600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.427386850000000,  0.213693430000000,  0.464418280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.786306570000000,  0.213693430000000,  0.464418280000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.786306570000000,  0.572613150000000,  0.464418280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.213693430000000,  0.427386850000000,  0.535581720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.572613150000000,  0.786306570000000,  0.535581720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.213693430000000,  0.786306570000000,  0.535581720000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.350766750000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.350766750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.649233250000000,  0.649233250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.649233250000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.649233250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.350766750000000,  0.350766750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Si # 73    coordinates: [  0.333490780000000,  0.437987230000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 74    coordinates: [  0.104496460000000,  0.666509220000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 75    coordinates: [  0.562012770000000,  0.895503540000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 76    coordinates: [  0.999842550000000,  0.771163130000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 77    coordinates: [  0.771320560000000,  0.000157450000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 78    coordinates: [  0.228836870000000,  0.228679440000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 79    coordinates: [  0.999842550000000,  0.228679440000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 80    coordinates: [  0.228836870000000,  0.000157450000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 80  - symbol: Si # 81    coordinates: [  0.771320560000000,  0.771163130000000,  0.895353200000000 ]    mass: 28.085500    reduced_to: 81  - symbol: Si # 82    coordinates: [  0.333490780000000,  0.895503540000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 82  - symbol: Si # 83    coordinates: [  0.562012770000000,  0.666509220000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 83  - symbol: Si # 84    coordinates: [  0.104496460000000,  0.437987230000000,  0.771313470000000 ]    mass: 28.085500    reduced_to: 84  - symbol: Si # 85    coordinates: [  0.000157450000000,  0.771320560000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 86    coordinates: [  0.771163130000000,  0.999842550000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 87    coordinates: [  0.228679440000000,  0.228836870000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 88    coordinates: [  0.666509220000000,  0.104496460000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 89    coordinates: [  0.437987230000000,  0.333490780000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 90    coordinates: [  0.895503540000000,  0.562012770000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 91    coordinates: [  0.666509220000000,  0.562012770000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 92    coordinates: [  0.895503540000000,  0.333490780000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 80  - symbol: Si # 93    coordinates: [  0.437987230000000,  0.104496460000000,  0.228686530000000 ]    mass: 28.085500    reduced_to: 81  - symbol: Si # 94    coordinates: [  0.000157450000000,  0.228836870000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 82  - symbol: Si # 95    coordinates: [  0.228679440000000,  0.999842550000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 83  - symbol: Si # 96    coordinates: [  0.771163130000000,  0.771320560000000,  0.104646800000000 ]    mass: 28.085500    reduced_to: 84  - symbol: Si # 97    coordinates: [  0.666824110000000,  0.104653900000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 98    coordinates: [  0.437829790000000,  0.333175890000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 99    coordinates: [  0.895346100000000,  0.562170210000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 100    coordinates: [  0.333175890000000,  0.437829790000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 101    coordinates: [  0.104653900000000,  0.666824110000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 102    coordinates: [  0.562170210000000,  0.895346100000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 103    coordinates: [  0.333175890000000,  0.895346100000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 104    coordinates: [  0.562170210000000,  0.666824110000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 80  - symbol: Si # 105    coordinates: [  0.104653900000000,  0.437829790000000,  0.562019870000000 ]    mass: 28.085500    reduced_to: 81  - symbol: Si # 106    coordinates: [  0.666824110000000,  0.562170210000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 82  - symbol: Si # 107    coordinates: [  0.895346100000000,  0.333175890000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 83  - symbol: Si # 108    coordinates: [  0.437829790000000,  0.104653900000000,  0.437980130000000 ]    mass: 28.085500    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0638405500000000,  0.0166766100000000, -0.0013630000000000 ]  - [   0.0000674300000000,  0.0002800100000000, -0.0000112400000000 ]  - [  -0.0003872800000000, -0.0002558200000000,  0.0004266700000000 ]  - 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