# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cbb547fe-dfbc-4e99-998f-baa95c173f70/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 SrCaSiO4 / Pna2_1 (33) / materials id 554006](https://mdr.nims.go.jp/datasets/ee54ce56-3317-462f-8671-22eff35135ec)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    20.809320700000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.322402270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.563984250000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.390483400000000,  0.422653430000000,  0.736285010000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.943223880000000,  0.575285440000000,  0.210025700000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.890483400000000,  0.077346570000000,  0.736285010000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.609516600000000,  0.577346570000000,  0.236285010000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.777530420000000,  0.925873340000000,  0.261085070000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.277530420000000,  0.574126660000000,  0.261085070000000 ]    mass: 87.620000  - symbol: Sr # 7    coordinates: [  0.556776120000000,  0.075285440000000,  0.710025700000000 ]    mass: 87.620000  - symbol: Sr # 8    coordinates: [  0.056776120000000,  0.424714560000000,  0.710025700000000 ]    mass: 87.620000  - symbol: Sr # 9    coordinates: [  0.722469580000000,  0.425873340000000,  0.761085070000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.222469580000000,  0.074126660000000,  0.761085070000000 ]    mass: 87.620000  - symbol: Sr # 11    coordinates: [  0.443223880000000,  0.924714560000000,  0.210025700000000 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.109516600000000,  0.922653430000000,  0.236285010000000 ]    mass: 87.620000  - symbol: Ca # 13    coordinates: [  0.335137860000000,  0.795207210000000,  0.758369080000000 ]    mass: 40.078000  - symbol: Ca # 14    coordinates: [  0.164862140000000,  0.295207210000000,  0.258369080000000 ]    mass: 40.078000  - symbol: Ca # 15    coordinates: [  0.168259510000000,  0.700931070000000,  0.751873150000000 ]    mass: 40.078000  - symbol: Ca # 16    coordinates: [  0.003256110000000,  0.799296090000000,  0.707508030000000 ]    mass: 40.078000  - symbol: Ca # 17    coordinates: [  0.331740490000000,  0.200931070000000,  0.251873150000000 ]    mass: 40.078000  - symbol: Ca # 18    coordinates: [  0.668259510000000,  0.799068930000000,  0.751873150000000 ]    mass: 40.078000  - symbol: Ca # 19    coordinates: [  0.664862140000000,  0.204792790000000,  0.258369080000000 ]    mass: 40.078000  - symbol: Ca # 20    coordinates: [  0.835137860000000,  0.704792790000000,  0.758369080000000 ]    mass: 40.078000  - symbol: Ca # 21    coordinates: [  0.831740490000000,  0.299068930000000,  0.251873150000000 ]    mass: 40.078000  - symbol: Ca # 22    coordinates: [  0.503256110000000,  0.700703910000000,  0.707508030000000 ]    mass: 40.078000  - symbol: Ca # 23    coordinates: [  0.496743890000000,  0.299296090000000,  0.207508030000000 ]    mass: 40.078000  - symbol: Ca # 24    coordinates: [  0.996743890000000,  0.200703910000000,  0.207508030000000 ]    mass: 40.078000  - symbol: Si # 25    coordinates: [  0.574293230000000,  0.414081330000000,  0.741819490000000 ]    mass: 28.085500  - symbol: Si # 26    coordinates: [  0.257147550000000,  0.916198050000000,  0.249969720000000 ]    mass: 28.085500  - symbol: Si # 27    coordinates: [  0.093413430000000,  0.583032040000000,  0.208949260000000 ]    mass: 28.085500  - symbol: Si # 28    coordinates: [  0.425706770000000,  0.585918670000000,  0.241819490000000 ]    mass: 28.085500  - symbol: Si # 29    coordinates: [  0.925706770000000,  0.914081330000000,  0.241819490000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.742852450000000,  0.083801950000000,  0.749969720000000 ]    mass: 28.085500  - symbol: Si # 31    coordinates: [  0.593413430000000,  0.916967960000000,  0.208949260000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.906586570000000,  0.416967960000000,  0.708949260000000 ]    mass: 28.085500  - symbol: Si # 33    coordinates: [  0.406586570000000,  0.083032040000000,  0.708949260000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.757147550000000,  0.583801950000000,  0.249969720000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.242852450000000,  0.416198050000000,  0.749969720000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.074293230000000,  0.085918670000000,  0.741819490000000 ]    mass: 28.085500  - symbol: O  # 37    coordinates: [  0.108559540000000,  0.168874180000000,  0.970643870000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.050157730000000,  0.433911240000000,  0.207031440000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.779529710000000,  0.929539390000000,  0.804393370000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.252661970000000,  0.308592950000000,  0.981272940000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.669780850000000,  0.055529740000000,  0.656534470000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.330219150000000,  0.944470260000000,  0.156534470000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.279960640000000,  0.344853770000000,  0.517044890000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.391440460000000,  0.668874180000000,  0.470643870000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.550157730000000,  0.066088760000000,  0.207031440000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.720039360000000,  0.655146230000000,  0.017044890000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.501351200000000,  0.447266150000000,  0.831228510000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.998648800000000,  0.947266150000000,  0.331228510000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.830219150000000,  0.555529740000000,  0.156534470000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.449842270000000,  0.933911240000000,  0.707031440000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.081462330000000,  0.185937540000000,  0.500428970000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.431279160000000,  0.186822640000000,  0.488221800000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.918537670000000,  0.814062460000000,  0.000428970000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.612583200000000,  0.566329770000000,  0.696646050000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.667658760000000,  0.958057070000000,  0.154731700000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.498648800000000,  0.552733850000000,  0.331228510000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.418537670000000,  0.685937540000000,  0.000428970000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.931279160000000,  0.313177360000000,  0.488221800000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.080262970000000,  0.666660580000000,  0.463937510000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.747338030000000,  0.691407050000000,  0.481272940000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.220470290000000,  0.070460610000000,  0.304393370000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.387416800000000,  0.433670230000000,  0.196646050000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.919737030000000,  0.333339420000000,  0.963937510000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.608559540000000,  0.331125820000000,  0.970643870000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.949842270000000,  0.566088760000000,  0.707031440000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.001351200000000,  0.052733850000000,  0.831228510000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.752661970000000,  0.191407050000000,  0.981272940000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.891440460000000,  0.831125820000000,  0.470643870000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.568720840000000,  0.813177360000000,  0.988221800000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.068720840000000,  0.686822640000000,  0.988221800000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.580262970000000,  0.833339420000000,  0.463937510000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.112583200000000,  0.933670230000000,  0.696646050000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.247338030000000,  0.808592950000000,  0.481272940000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.169780850000000,  0.444470260000000,  0.656534470000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.279529710000000,  0.570460610000000,  0.804393370000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.581462330000000,  0.314062460000000,  0.500428970000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.832341240000000,  0.458057070000000,  0.654731700000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.332341240000000,  0.041942930000000,  0.654731700000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.220039360000000,  0.844853770000000,  0.017044890000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.167658760000000,  0.541942930000000,  0.154731700000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.419737030000000,  0.166660580000000,  0.963937510000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.720470290000000,  0.429539390000000,  0.304393370000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.779960640000000,  0.155146230000000,  0.517044890000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.887416800000000,  0.066329770000000,  0.196646050000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.048055388948857,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.107268488425784,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.179727323994492 ] # c*unit_cell:  lattice:  - [    20.809320700000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.322402270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.563984250000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.390483400000000,  0.422653430000000,  0.736285010000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.943223880000000,  0.575285440000000,  0.210025700000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.890483400000000,  0.077346570000000,  0.736285010000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.609516600000000,  0.577346570000000,  0.236285010000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.777530420000000,  0.925873340000000,  0.261085070000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.277530420000000,  0.574126660000000,  0.261085070000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.556776120000000,  0.075285440000000,  0.710025700000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.056776120000000,  0.424714560000000,  0.710025700000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.722469580000000,  0.425873340000000,  0.761085070000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.222469580000000,  0.074126660000000,  0.761085070000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.443223880000000,  0.924714560000000,  0.210025700000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.109516600000000,  0.922653430000000,  0.236285010000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Ca # 13    coordinates: [  0.335137860000000,  0.795207210000000,  0.758369080000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 14    coordinates: [  0.164862140000000,  0.295207210000000,  0.258369080000000 ]    mass: 40.078000    reduced_to: 14  - symbol: Ca # 15    coordinates: [  0.168259510000000,  0.700931070000000,  0.751873150000000 ]    mass: 40.078000    reduced_to: 15  - symbol: Ca # 16    coordinates: [  0.003256110000000,  0.799296090000000,  0.707508030000000 ]    mass: 40.078000    reduced_to: 16  - symbol: Ca # 17    coordinates: [  0.331740490000000,  0.200931070000000,  0.251873150000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 18    coordinates: [  0.668259510000000,  0.799068930000000,  0.751873150000000 ]    mass: 40.078000    reduced_to: 18  - symbol: Ca # 19    coordinates: [  0.664862140000000,  0.204792790000000,  0.258369080000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 20    coordinates: [  0.835137860000000,  0.704792790000000,  0.758369080000000 ]    mass: 40.078000    reduced_to: 20  - symbol: Ca # 21    coordinates: [  0.831740490000000,  0.299068930000000,  0.251873150000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 22    coordinates: [  0.503256110000000,  0.700703910000000,  0.707508030000000 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 23    coordinates: [  0.496743890000000,  0.299296090000000,  0.207508030000000 ]    mass: 40.078000    reduced_to: 23  - symbol: Ca # 24    coordinates: [  0.996743890000000,  0.200703910000000,  0.207508030000000 ]    mass: 40.078000    reduced_to: 24  - symbol: Si # 25    coordinates: [  0.574293230000000,  0.414081330000000,  0.741819490000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.257147550000000,  0.916198050000000,  0.249969720000000 ]    mass: 28.085500    reduced_to: 26  - symbol: Si # 27    coordinates: [  0.093413430000000,  0.583032040000000,  0.208949260000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 28    coordinates: [  0.425706770000000,  0.585918670000000,  0.241819490000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.925706770000000,  0.914081330000000,  0.241819490000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.742852450000000,  0.083801950000000,  0.749969720000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.593413430000000,  0.916967960000000,  0.208949260000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.906586570000000,  0.416967960000000,  0.708949260000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.406586570000000,  0.083032040000000,  0.708949260000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.757147550000000,  0.583801950000000,  0.249969720000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.242852450000000,  0.416198050000000,  0.749969720000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.074293230000000,  0.085918670000000,  0.741819490000000 ]    mass: 28.085500    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.108559540000000,  0.168874180000000,  0.970643870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.050157730000000,  0.433911240000000,  0.207031440000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.779529710000000,  0.929539390000000,  0.804393370000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.252661970000000,  0.308592950000000,  0.981272940000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.669780850000000,  0.055529740000000,  0.656534470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.330219150000000,  0.944470260000000,  0.156534470000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.279960640000000,  0.344853770000000,  0.517044890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.391440460000000,  0.668874180000000,  0.470643870000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.550157730000000,  0.066088760000000,  0.207031440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.720039360000000,  0.655146230000000,  0.017044890000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.501351200000000,  0.447266150000000,  0.831228510000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.998648800000000,  0.947266150000000,  0.331228510000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.830219150000000,  0.555529740000000,  0.156534470000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.449842270000000,  0.933911240000000,  0.707031440000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.081462330000000,  0.185937540000000,  0.500428970000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.431279160000000,  0.186822640000000,  0.488221800000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.918537670000000,  0.814062460000000,  0.000428970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.612583200000000,  0.566329770000000,  0.696646050000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.667658760000000,  0.958057070000000,  0.154731700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.498648800000000,  0.552733850000000,  0.331228510000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.418537670000000,  0.685937540000000,  0.000428970000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.931279160000000,  0.313177360000000,  0.488221800000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.080262970000000,  0.666660580000000,  0.463937510000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.747338030000000,  0.691407050000000,  0.481272940000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.220470290000000,  0.070460610000000,  0.304393370000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.387416800000000,  0.433670230000000,  0.196646050000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.919737030000000,  0.333339420000000,  0.963937510000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.608559540000000,  0.331125820000000,  0.970643870000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.949842270000000,  0.566088760000000,  0.707031440000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.001351200000000,  0.052733850000000,  0.831228510000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.752661970000000,  0.191407050000000,  0.981272940000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.891440460000000,  0.831125820000000,  0.470643870000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.568720840000000,  0.813177360000000,  0.988221800000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.068720840000000,  0.686822640000000,  0.988221800000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.580262970000000,  0.833339420000000,  0.463937510000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.112583200000000,  0.933670230000000,  0.696646050000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.247338030000000,  0.808592950000000,  0.481272940000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.169780850000000,  0.444470260000000,  0.656534470000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.279529710000000,  0.570460610000000,  0.804393370000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.581462330000000,  0.314062460000000,  0.500428970000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.832341240000000,  0.458057070000000,  0.654731700000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.332341240000000,  0.041942930000000,  0.654731700000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.220039360000000,  0.844853770000000,  0.017044890000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.167658760000000,  0.541942930000000,  0.154731700000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.419737030000000,  0.166660580000000,  0.963937510000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.720470290000000,  0.429539390000000,  0.304393370000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.779960640000000,  0.155146230000000,  0.517044890000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.887416800000000,  0.066329770000000,  0.196646050000000 ]    mass: 15.999400    reduced_to: 84supercell:  lattice:  - [    20.809320700000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.322402270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.563984250000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.390483400000000,  0.422653430000000,  0.736285010000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.943223880000000,  0.575285440000000,  0.210025700000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.890483400000000,  0.077346570000000,  0.736285010000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.609516600000000,  0.577346570000000,  0.236285010000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.777530420000000,  0.925873340000000,  0.261085070000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.277530420000000,  0.574126660000000,  0.261085070000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.556776120000000,  0.075285440000000,  0.710025700000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.056776120000000,  0.424714560000000,  0.710025700000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.722469580000000,  0.425873340000000,  0.761085070000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.222469580000000,  0.074126660000000,  0.761085070000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.443223880000000,  0.924714560000000,  0.210025700000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.109516600000000,  0.922653430000000,  0.236285010000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Ca # 13    coordinates: [  0.335137860000000,  0.795207210000000,  0.758369080000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 14    coordinates: [  0.164862140000000,  0.295207210000000,  0.258369080000000 ]    mass: 40.078000    reduced_to: 14  - symbol: Ca # 15    coordinates: [  0.168259510000000,  0.700931070000000,  0.751873150000000 ]    mass: 40.078000    reduced_to: 15  - symbol: Ca # 16    coordinates: [  0.003256110000000,  0.799296090000000,  0.707508030000000 ]    mass: 40.078000    reduced_to: 16  - symbol: Ca # 17    coordinates: [  0.331740490000000,  0.200931070000000,  0.251873150000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 18    coordinates: [  0.668259510000000,  0.799068930000000,  0.751873150000000 ]    mass: 40.078000    reduced_to: 18  - symbol: Ca # 19    coordinates: [  0.664862140000000,  0.204792790000000,  0.258369080000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 20    coordinates: [  0.835137860000000,  0.704792790000000,  0.758369080000000 ]    mass: 40.078000    reduced_to: 20  - symbol: Ca # 21    coordinates: [  0.831740490000000,  0.299068930000000,  0.251873150000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 22    coordinates: [  0.503256110000000,  0.700703910000000,  0.707508030000000 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 23    coordinates: [  0.496743890000000,  0.299296090000000,  0.207508030000000 ]    mass: 40.078000    reduced_to: 23  - symbol: Ca # 24    coordinates: [  0.996743890000000,  0.200703910000000,  0.207508030000000 ]    mass: 40.078000    reduced_to: 24  - symbol: Si # 25    coordinates: [  0.574293230000000,  0.414081330000000,  0.741819490000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.257147550000000,  0.916198050000000,  0.249969720000000 ]    mass: 28.085500    reduced_to: 26  - symbol: Si # 27    coordinates: [  0.093413430000000,  0.583032040000000,  0.208949260000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 28    coordinates: [  0.425706770000000,  0.585918670000000,  0.241819490000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.925706770000000,  0.914081330000000,  0.241819490000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.742852450000000,  0.083801950000000,  0.749969720000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.593413430000000,  0.916967960000000,  0.208949260000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.906586570000000,  0.416967960000000,  0.708949260000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.406586570000000,  0.083032040000000,  0.708949260000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.757147550000000,  0.583801950000000,  0.249969720000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.242852450000000,  0.416198050000000,  0.749969720000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.074293230000000,  0.085918670000000,  0.741819490000000 ]    mass: 28.085500    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.108559540000000,  0.168874180000000,  0.970643870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.050157730000000,  0.433911240000000,  0.207031440000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.779529710000000,  0.929539390000000,  0.804393370000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.252661970000000,  0.308592950000000,  0.981272940000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.669780850000000,  0.055529740000000,  0.656534470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.330219150000000,  0.944470260000000,  0.156534470000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.279960640000000,  0.344853770000000,  0.517044890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.391440460000000,  0.668874180000000,  0.470643870000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.550157730000000,  0.066088760000000,  0.207031440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.720039360000000,  0.655146230000000,  0.017044890000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.501351200000000,  0.447266150000000,  0.831228510000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.998648800000000,  0.947266150000000,  0.331228510000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.830219150000000,  0.555529740000000,  0.156534470000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.449842270000000,  0.933911240000000,  0.707031440000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.081462330000000,  0.185937540000000,  0.500428970000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.431279160000000,  0.186822640000000,  0.488221800000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.918537670000000,  0.814062460000000,  0.000428970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.612583200000000,  0.566329770000000,  0.696646050000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.667658760000000,  0.958057070000000,  0.154731700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.498648800000000,  0.552733850000000,  0.331228510000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.418537670000000,  0.685937540000000,  0.000428970000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.931279160000000,  0.313177360000000,  0.488221800000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.080262970000000,  0.666660580000000,  0.463937510000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.747338030000000,  0.691407050000000,  0.481272940000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.220470290000000,  0.070460610000000,  0.304393370000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.387416800000000,  0.433670230000000,  0.196646050000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.919737030000000,  0.333339420000000,  0.963937510000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.608559540000000,  0.331125820000000,  0.970643870000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.949842270000000,  0.566088760000000,  0.707031440000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.001351200000000,  0.052733850000000,  0.831228510000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.752661970000000,  0.191407050000000,  0.981272940000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.891440460000000,  0.831125820000000,  0.470643870000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.568720840000000,  0.813177360000000,  0.988221800000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.068720840000000,  0.686822640000000,  0.988221800000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.580262970000000,  0.833339420000000,  0.463937510000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.112583200000000,  0.933670230000000,  0.696646050000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.247338030000000,  0.808592950000000,  0.481272940000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.169780850000000,  0.444470260000000,  0.656534470000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.279529710000000,  0.570460610000000,  0.804393370000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.581462330000000,  0.314062460000000,  0.500428970000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.832341240000000,  0.458057070000000,  0.654731700000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.332341240000000,  0.041942930000000,  0.654731700000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.220039360000000,  0.844853770000000,  0.017044890000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.167658760000000,  0.541942930000000,  0.154731700000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.419737030000000,  0.166660580000000,  0.963937510000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.720470290000000,  0.429539390000000,  0.304393370000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.779960640000000,  0.155146230000000,  0.517044890000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.887416800000000,  0.066329770000000,  0.196646050000000 ]    mass: 15.999400    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1008438000000000, -0.0038020000000000, -0.0134739200000000 ]  - [   0.0036662500000000, -0.0005653000000000, -0.0003329300000000 ]  - [   0.0033056700000000, -0.0001767100000000,  0.0008517800000000 ]  - 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