# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8916eae-4091-4881-8331-14cff7cdaa6c/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 Sr2Al6O11 / Pnnm (58) / materials id 30906](https://mdr.nims.go.jp/datasets/ed40576e-1122-4659-8627-9b29e96d2f77)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.892085710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.875478860000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.418771090000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.475858710000000,  0.214734820000000,  0.262679700000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.975858710000000,  0.285265180000000,  0.237320300000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.524141290000000,  0.785265180000000,  0.262679700000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.024141290000000,  0.714734820000000,  0.237320300000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.524141290000000,  0.785265180000000,  0.737320300000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.024141290000000,  0.714734820000000,  0.762679700000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.475858710000000,  0.214734820000000,  0.737320300000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.975858710000000,  0.285265180000000,  0.762679700000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.148684200000000,  0.549179700000000,  0.663107420000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.648684200000000,  0.950820300000000,  0.836892580000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.851315800000000,  0.450820300000000,  0.663107420000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.351315800000000,  0.049179700000000,  0.836892580000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.851315800000000,  0.450820300000000,  0.336892580000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.351315800000000,  0.049179700000000,  0.163107420000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.148684200000000,  0.549179700000000,  0.336892580000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.648684200000000,  0.950820300000000,  0.163107420000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.670551450000000,  0.954510800000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.170551450000000,  0.545489200000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.177845450000000,  0.951610240000000,  0.342432180000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.329448550000000,  0.045489200000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.992543600000000,  0.154138720000000,  0.179169570000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.492543600000000,  0.345861280000000,  0.320830430000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.007456400000000,  0.845861280000000,  0.179169570000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.507456400000000,  0.654138720000000,  0.320830430000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.007456400000000,  0.845861280000000,  0.820830430000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.507456400000000,  0.654138720000000,  0.679169570000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.992543600000000,  0.154138720000000,  0.820830430000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.492543600000000,  0.345861280000000,  0.679169570000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.822154550000000,  0.048389760000000,  0.657567820000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.322154550000000,  0.451610240000000,  0.842432180000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.177845450000000,  0.951610240000000,  0.657567820000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.677845450000000,  0.548389760000000,  0.842432180000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.825574360000000,  0.055257360000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.325574360000000,  0.444742640000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.174425640000000,  0.944742640000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.674425640000000,  0.555257360000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.560276890000000,  0.296739260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.060276890000000,  0.203260740000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.439723110000000,  0.703260740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.939723110000000,  0.796739260000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.322154550000000,  0.451610240000000,  0.157567820000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.822154550000000,  0.048389760000000,  0.342432180000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.677845450000000,  0.548389760000000,  0.157567820000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.829448550000000,  0.454510800000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Al # 45    coordinates: [  0.508521230000000,  0.425635620000000,  0.321116920000000 ]    mass: 26.981539  - symbol: Al # 46    coordinates: [  0.008521230000000,  0.074364380000000,  0.178883080000000 ]    mass: 26.981539  - symbol: Al # 47    coordinates: [  0.491478770000000,  0.574364380000000,  0.321116920000000 ]    mass: 26.981539  - symbol: Al # 48    coordinates: [  0.991478770000000,  0.925635620000000,  0.178883080000000 ]    mass: 26.981539  - symbol: Al # 49    coordinates: [  0.491478770000000,  0.574364380000000,  0.678883080000000 ]    mass: 26.981539  - symbol: Al # 50    coordinates: [  0.991478770000000,  0.925635620000000,  0.821116920000000 ]    mass: 26.981539  - symbol: Al # 51    coordinates: [  0.508521230000000,  0.425635620000000,  0.678883080000000 ]    mass: 26.981539  - symbol: Al # 52    coordinates: [  0.008521230000000,  0.074364380000000,  0.821116920000000 ]    mass: 26.981539  - symbol: Al # 53    coordinates: [  0.618108930000000,  0.285888740000000,  0.205724500000000 ]    mass: 26.981539  - symbol: Al # 54    coordinates: [  0.118108930000000,  0.214111260000000,  0.294275500000000 ]    mass: 26.981539  - symbol: Al # 55    coordinates: [  0.381891070000000,  0.714111260000000,  0.205724500000000 ]    mass: 26.981539  - symbol: Al # 56    coordinates: [  0.881891070000000,  0.785888740000000,  0.294275500000000 ]    mass: 26.981539  - symbol: Al # 57    coordinates: [  0.381891070000000,  0.714111260000000,  0.794275500000000 ]    mass: 26.981539  - symbol: Al # 58    coordinates: [  0.881891070000000,  0.785888740000000,  0.705724500000000 ]    mass: 26.981539  - symbol: Al # 59    coordinates: [  0.618108930000000,  0.285888740000000,  0.794275500000000 ]    mass: 26.981539  - symbol: Al # 60    coordinates: [  0.118108930000000,  0.214111260000000,  0.705724500000000 ]    mass: 26.981539  - symbol: Al # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.833181720000000 ]    mass: 26.981539  - symbol: Al # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.666818280000000 ]    mass: 26.981539  - symbol: Al # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.166818280000000 ]    mass: 26.981539  - symbol: Al # 64    coordinates: [  0.500000000000000,  0.000000000000000,  0.333181720000000 ]    mass: 26.981539  - symbol: Al # 65    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 68    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Sr # 69    coordinates: [  0.958315920000000,  0.654356200000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 70    coordinates: [  0.458315920000000,  0.845643800000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 71    coordinates: [  0.041684080000000,  0.345643800000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 72    coordinates: [  0.541684080000000,  0.154356200000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 73    coordinates: [  0.382201310000000,  0.861196220000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 74    coordinates: [  0.882201310000000,  0.638803780000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 75    coordinates: [  0.617798690000000,  0.138803780000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 76    coordinates: [  0.117798690000000,  0.361196220000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.204411790651149,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.045713285016518,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.118782182020345 ] # c*unit_cell:  lattice:  - [     4.892085710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.875478860000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.418771090000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.475858710000000,  0.214734820000000,  0.262679700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.975858710000000,  0.285265180000000,  0.237320300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.524141290000000,  0.785265180000000,  0.262679700000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.024141290000000,  0.714734820000000,  0.237320300000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.524141290000000,  0.785265180000000,  0.737320300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.024141290000000,  0.714734820000000,  0.762679700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.475858710000000,  0.214734820000000,  0.737320300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.975858710000000,  0.285265180000000,  0.762679700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.148684200000000,  0.549179700000000,  0.663107420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.648684200000000,  0.950820300000000,  0.836892580000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.851315800000000,  0.450820300000000,  0.663107420000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.351315800000000,  0.049179700000000,  0.836892580000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.851315800000000,  0.450820300000000,  0.336892580000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.351315800000000,  0.049179700000000,  0.163107420000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.148684200000000,  0.549179700000000,  0.336892580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.648684200000000,  0.950820300000000,  0.163107420000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.670551450000000,  0.954510800000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.170551450000000,  0.545489200000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.177845450000000,  0.951610240000000,  0.342432180000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.329448550000000,  0.045489200000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.992543600000000,  0.154138720000000,  0.179169570000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.492543600000000,  0.345861280000000,  0.320830430000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.007456400000000,  0.845861280000000,  0.179169570000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.507456400000000,  0.654138720000000,  0.320830430000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.007456400000000,  0.845861280000000,  0.820830430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.507456400000000,  0.654138720000000,  0.679169570000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.992543600000000,  0.154138720000000,  0.820830430000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.492543600000000,  0.345861280000000,  0.679169570000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.822154550000000,  0.048389760000000,  0.657567820000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.322154550000000,  0.451610240000000,  0.842432180000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.177845450000000,  0.951610240000000,  0.657567820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.677845450000000,  0.548389760000000,  0.842432180000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.825574360000000,  0.055257360000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.325574360000000,  0.444742640000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.174425640000000,  0.944742640000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.674425640000000,  0.555257360000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.560276890000000,  0.296739260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.060276890000000,  0.203260740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.439723110000000,  0.703260740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.939723110000000,  0.796739260000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.322154550000000,  0.451610240000000,  0.157567820000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.822154550000000,  0.048389760000000,  0.342432180000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.677845450000000,  0.548389760000000,  0.157567820000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.829448550000000,  0.454510800000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: Al # 45    coordinates: [  0.508521230000000,  0.425635620000000,  0.321116920000000 ]    mass: 26.981539    reduced_to: 45  - symbol: Al # 46    coordinates: [  0.008521230000000,  0.074364380000000,  0.178883080000000 ]    mass: 26.981539    reduced_to: 46  - symbol: Al # 47    coordinates: [  0.491478770000000,  0.574364380000000,  0.321116920000000 ]    mass: 26.981539    reduced_to: 47  - symbol: Al # 48    coordinates: [  0.991478770000000,  0.925635620000000,  0.178883080000000 ]    mass: 26.981539    reduced_to: 48  - symbol: Al # 49    coordinates: [  0.491478770000000,  0.574364380000000,  0.678883080000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 50    coordinates: [  0.991478770000000,  0.925635620000000,  0.821116920000000 ]    mass: 26.981539    reduced_to: 50  - symbol: Al # 51    coordinates: [  0.508521230000000,  0.425635620000000,  0.678883080000000 ]    mass: 26.981539    reduced_to: 51  - symbol: Al # 52    coordinates: [  0.008521230000000,  0.074364380000000,  0.821116920000000 ]    mass: 26.981539    reduced_to: 52  - symbol: Al # 53    coordinates: [  0.618108930000000,  0.285888740000000,  0.205724500000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 54    coordinates: [  0.118108930000000,  0.214111260000000,  0.294275500000000 ]    mass: 26.981539    reduced_to: 54  - symbol: Al # 55    coordinates: [  0.381891070000000,  0.714111260000000,  0.205724500000000 ]    mass: 26.981539    reduced_to: 55  - symbol: Al # 56    coordinates: [  0.881891070000000,  0.785888740000000,  0.294275500000000 ]    mass: 26.981539    reduced_to: 56  - symbol: Al # 57    coordinates: [  0.381891070000000,  0.714111260000000,  0.794275500000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 58    coordinates: [  0.881891070000000,  0.785888740000000,  0.705724500000000 ]    mass: 26.981539    reduced_to: 58  - symbol: Al # 59    coordinates: [  0.618108930000000,  0.285888740000000,  0.794275500000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 60    coordinates: [  0.118108930000000,  0.214111260000000,  0.705724500000000 ]    mass: 26.981539    reduced_to: 60  - symbol: Al # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.833181720000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.666818280000000 ]    mass: 26.981539    reduced_to: 62  - symbol: Al # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.166818280000000 ]    mass: 26.981539    reduced_to: 63  - symbol: Al # 64    coordinates: [  0.500000000000000,  0.000000000000000,  0.333181720000000 ]    mass: 26.981539    reduced_to: 64  - symbol: Al # 65    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 66  - symbol: Al # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 68    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 68  - symbol: Sr # 69    coordinates: [  0.958315920000000,  0.654356200000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 70    coordinates: [  0.458315920000000,  0.845643800000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 70  - symbol: Sr # 71    coordinates: [  0.041684080000000,  0.345643800000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 71  - symbol: Sr # 72    coordinates: [  0.541684080000000,  0.154356200000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 72  - symbol: Sr # 73    coordinates: [  0.382201310000000,  0.861196220000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 74    coordinates: [  0.882201310000000,  0.638803780000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 74  - symbol: Sr # 75    coordinates: [  0.617798690000000,  0.138803780000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 75  - symbol: Sr # 76    coordinates: [  0.117798690000000,  0.361196220000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 76supercell:  lattice:  - [     4.892085710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.875478860000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.418771090000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.475858710000000,  0.214734820000000,  0.262679700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.975858710000000,  0.285265180000000,  0.237320300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.524141290000000,  0.785265180000000,  0.262679700000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.024141290000000,  0.714734820000000,  0.237320300000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.524141290000000,  0.785265180000000,  0.737320300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.024141290000000,  0.714734820000000,  0.762679700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.475858710000000,  0.214734820000000,  0.737320300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.975858710000000,  0.285265180000000,  0.762679700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.148684200000000,  0.549179700000000,  0.663107420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.648684200000000,  0.950820300000000,  0.836892580000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.851315800000000,  0.450820300000000,  0.663107420000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.351315800000000,  0.049179700000000,  0.836892580000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.851315800000000,  0.450820300000000,  0.336892580000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.351315800000000,  0.049179700000000,  0.163107420000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.148684200000000,  0.549179700000000,  0.336892580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.648684200000000,  0.950820300000000,  0.163107420000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.670551450000000,  0.954510800000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.170551450000000,  0.545489200000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.177845450000000,  0.951610240000000,  0.342432180000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.329448550000000,  0.045489200000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.992543600000000,  0.154138720000000,  0.179169570000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.492543600000000,  0.345861280000000,  0.320830430000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.007456400000000,  0.845861280000000,  0.179169570000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.507456400000000,  0.654138720000000,  0.320830430000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.007456400000000,  0.845861280000000,  0.820830430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.507456400000000,  0.654138720000000,  0.679169570000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.992543600000000,  0.154138720000000,  0.820830430000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.492543600000000,  0.345861280000000,  0.679169570000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.822154550000000,  0.048389760000000,  0.657567820000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.322154550000000,  0.451610240000000,  0.842432180000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.177845450000000,  0.951610240000000,  0.657567820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.677845450000000,  0.548389760000000,  0.842432180000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.825574360000000,  0.055257360000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.325574360000000,  0.444742640000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.174425640000000,  0.944742640000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.674425640000000,  0.555257360000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.560276890000000,  0.296739260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.060276890000000,  0.203260740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.439723110000000,  0.703260740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.939723110000000,  0.796739260000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.322154550000000,  0.451610240000000,  0.157567820000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.822154550000000,  0.048389760000000,  0.342432180000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.677845450000000,  0.548389760000000,  0.157567820000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.829448550000000,  0.454510800000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: Al # 45    coordinates: [  0.508521230000000,  0.425635620000000,  0.321116920000000 ]    mass: 26.981539    reduced_to: 45  - symbol: Al # 46    coordinates: [  0.008521230000000,  0.074364380000000,  0.178883080000000 ]    mass: 26.981539    reduced_to: 46  - symbol: Al # 47    coordinates: [  0.491478770000000,  0.574364380000000,  0.321116920000000 ]    mass: 26.981539    reduced_to: 47  - symbol: Al # 48    coordinates: [  0.991478770000000,  0.925635620000000,  0.178883080000000 ]    mass: 26.981539    reduced_to: 48  - symbol: Al # 49    coordinates: [  0.491478770000000,  0.574364380000000,  0.678883080000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 50    coordinates: [  0.991478770000000,  0.925635620000000,  0.821116920000000 ]    mass: 26.981539    reduced_to: 50  - symbol: Al # 51    coordinates: [  0.508521230000000,  0.425635620000000,  0.678883080000000 ]    mass: 26.981539    reduced_to: 51  - symbol: Al # 52    coordinates: [  0.008521230000000,  0.074364380000000,  0.821116920000000 ]    mass: 26.981539    reduced_to: 52  - symbol: Al # 53    coordinates: [  0.618108930000000,  0.285888740000000,  0.205724500000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 54    coordinates: [  0.118108930000000,  0.214111260000000,  0.294275500000000 ]    mass: 26.981539    reduced_to: 54  - symbol: Al # 55    coordinates: [  0.381891070000000,  0.714111260000000,  0.205724500000000 ]    mass: 26.981539    reduced_to: 55  - symbol: Al # 56    coordinates: [  0.881891070000000,  0.785888740000000,  0.294275500000000 ]    mass: 26.981539    reduced_to: 56  - symbol: Al # 57    coordinates: [  0.381891070000000,  0.714111260000000,  0.794275500000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 58    coordinates: [  0.881891070000000,  0.785888740000000,  0.705724500000000 ]    mass: 26.981539    reduced_to: 58  - symbol: Al # 59    coordinates: [  0.618108930000000,  0.285888740000000,  0.794275500000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 60    coordinates: [  0.118108930000000,  0.214111260000000,  0.705724500000000 ]    mass: 26.981539    reduced_to: 60  - symbol: Al # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.833181720000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.666818280000000 ]    mass: 26.981539    reduced_to: 62  - symbol: Al # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.166818280000000 ]    mass: 26.981539    reduced_to: 63  - symbol: Al # 64    coordinates: [  0.500000000000000,  0.000000000000000,  0.333181720000000 ]    mass: 26.981539    reduced_to: 64  - symbol: Al # 65    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 66  - symbol: Al # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 68    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 68  - symbol: Sr # 69    coordinates: [  0.958315920000000,  0.654356200000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 70    coordinates: [  0.458315920000000,  0.845643800000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 70  - symbol: Sr # 71    coordinates: [  0.041684080000000,  0.345643800000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 71  - symbol: Sr # 72    coordinates: [  0.541684080000000,  0.154356200000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 72  - symbol: Sr # 73    coordinates: [  0.382201310000000,  0.861196220000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 74    coordinates: [  0.882201310000000,  0.638803780000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 74  - symbol: Sr # 75    coordinates: [  0.617798690000000,  0.138803780000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 75  - symbol: Sr # 76    coordinates: [  0.117798690000000,  0.361196220000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 76displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2204267900000000, -0.0584951200000000,  0.0426905500000000 ]  - 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