# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d13cc59-6770-4087-ae6b-6b18bc5c6483/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 MgGeO3 / Pbca (61) / materials id 4575](https://mdr.nims.go.jp/datasets/8d3e2fd2-48f5-4cbe-baf5-38cce26b8cee)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.360094680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.880411710000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.956177869999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.871297260000000,  0.055847020000000,  0.322688730000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.371297260000000,  0.444152980000000,  0.677311270000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.628702740000000,  0.944152980000000,  0.822688730000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.128702740000000,  0.555847020000000,  0.177311270000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.128702740000000,  0.944152980000000,  0.677311270000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.628702740000000,  0.555847020000000,  0.322688730000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.371297260000000,  0.055847020000000,  0.177311270000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.871297260000000,  0.444152980000000,  0.822688730000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.831184360000000,  0.069665840000000,  0.011567370000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.331184360000000,  0.430334160000000,  0.988432630000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.668815640000000,  0.930334160000000,  0.511567370000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.168815640000000,  0.569665840000000,  0.488432630000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.168815640000000,  0.930334160000000,  0.988432630000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.668815640000000,  0.569665840000000,  0.011567370000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.331184360000000,  0.069665840000000,  0.488432630000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.831184360000000,  0.430334160000000,  0.511567370000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.683495120000000,  0.935051050000000,  0.162064080000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.183495120000000,  0.564948950000000,  0.837935920000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.816504880000000,  0.064948950000000,  0.662064080000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.466234080000000,  0.187561940000000,  0.984083450000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.316504880000000,  0.435051050000000,  0.337935920000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.816504880000000,  0.435051050000000,  0.162064080000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.183495120000000,  0.935051050000000,  0.337935920000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.683495120000000,  0.564948950000000,  0.662064080000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.664477310000000,  0.192825200000000,  0.291095060000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.164477310000000,  0.307174800000000,  0.708904940000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.835522690000000,  0.807174800000000,  0.791095060000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.335522690000000,  0.692825200000000,  0.208904940000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.335522690000000,  0.807174800000000,  0.708904940000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.835522690000000,  0.692825200000000,  0.291095060000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.164477310000000,  0.192825200000000,  0.208904940000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.664477310000000,  0.307174800000000,  0.791095060000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.482166440000000,  0.178551530000000,  0.659611470000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.982166440000000,  0.321448470000000,  0.340388530000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.017833560000000,  0.821448470000000,  0.159611470000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.517833560000000,  0.678551530000000,  0.840388530000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.517833560000000,  0.821448470000000,  0.340388530000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.017833560000000,  0.678551530000000,  0.659611470000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.982166440000000,  0.178551530000000,  0.840388530000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.482166440000000,  0.321448470000000,  0.159611470000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.466234080000000,  0.312438060000000,  0.484083450000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.966234080000000,  0.187561940000000,  0.515916550000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.033765920000000,  0.687561940000000,  0.984083450000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.533765920000000,  0.812438060000000,  0.015916550000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.533765920000000,  0.687561940000000,  0.515916550000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.033765920000000,  0.812438060000000,  0.484083450000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.966234080000000,  0.312438060000000,  0.015916550000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.316504880000000,  0.064948950000000,  0.837935920000000 ]    mass: 15.999400  - symbol: Mg # 49    coordinates: [  0.151245300000000,  0.123239590000000,  0.657159980000000 ]    mass: 24.305000  - symbol: Mg # 50    coordinates: [  0.651245300000000,  0.376760410000000,  0.342840020000000 ]    mass: 24.305000  - symbol: Mg # 51    coordinates: [  0.348754700000000,  0.876760410000000,  0.157159980000000 ]    mass: 24.305000  - symbol: Mg # 52    coordinates: [  0.848754700000000,  0.623239590000000,  0.842840020000000 ]    mass: 24.305000  - symbol: Mg # 53    coordinates: [  0.848754700000000,  0.876760410000000,  0.342840020000000 ]    mass: 24.305000  - symbol: Mg # 54    coordinates: [  0.348754700000000,  0.623239590000000,  0.657159980000000 ]    mass: 24.305000  - symbol: Mg # 55    coordinates: [  0.651245300000000,  0.123239590000000,  0.842840020000000 ]    mass: 24.305000  - symbol: Mg # 56    coordinates: [  0.151245300000000,  0.376760410000000,  0.157159980000000 ]    mass: 24.305000  - symbol: Mg # 57    coordinates: [  0.159194240000000,  0.377781760000000,  0.512787030000000 ]    mass: 24.305000  - symbol: Mg # 58    coordinates: [  0.659194240000000,  0.122218240000000,  0.487212970000000 ]    mass: 24.305000  - symbol: Mg # 59    coordinates: [  0.340805760000000,  0.622218240000000,  0.012787030000000 ]    mass: 24.305000  - symbol: Mg # 60    coordinates: [  0.840805760000000,  0.877781760000000,  0.987212970000000 ]    mass: 24.305000  - symbol: Mg # 61    coordinates: [  0.840805760000000,  0.622218240000000,  0.487212970000000 ]    mass: 24.305000  - symbol: Mg # 62    coordinates: [  0.340805760000000,  0.877781760000000,  0.512787030000000 ]    mass: 24.305000  - symbol: Mg # 63    coordinates: [  0.659194240000000,  0.377781760000000,  0.987212970000000 ]    mass: 24.305000  - symbol: Mg # 64    coordinates: [  0.159194240000000,  0.122218240000000,  0.012787030000000 ]    mass: 24.305000  - symbol: Ge # 65    coordinates: [  0.462185590000000,  0.270431080000000,  0.654305260000000 ]    mass: 72.640000  - symbol: Ge # 66    coordinates: [  0.962185590000000,  0.229568920000000,  0.345694740000000 ]    mass: 72.640000  - symbol: Ge # 67    coordinates: [  0.037814410000000,  0.729568920000000,  0.154305260000000 ]    mass: 72.640000  - symbol: Ge # 68    coordinates: [  0.537814410000000,  0.770431080000000,  0.845694740000000 ]    mass: 72.640000  - symbol: Ge # 69    coordinates: [  0.537814410000000,  0.729568920000000,  0.345694740000000 ]    mass: 72.640000  - symbol: Ge # 70    coordinates: [  0.037814410000000,  0.770431080000000,  0.654305260000000 ]    mass: 72.640000  - symbol: Ge # 71    coordinates: [  0.962185590000000,  0.270431080000000,  0.845694740000000 ]    mass: 72.640000  - symbol: Ge # 72    coordinates: [  0.462185590000000,  0.229568920000000,  0.154305260000000 ]    mass: 72.640000  - symbol: Ge # 73    coordinates: [  0.694043360000000,  0.472331850000000,  0.659846820000000 ]    mass: 72.640000  - symbol: Ge # 74    coordinates: [  0.194043360000000,  0.027668150000000,  0.340153180000000 ]    mass: 72.640000  - symbol: Ge # 75    coordinates: [  0.805956640000000,  0.527668150000000,  0.159846820000000 ]    mass: 72.640000  - symbol: Ge # 76    coordinates: [  0.305956640000000,  0.972331850000000,  0.840153180000000 ]    mass: 72.640000  - symbol: Ge # 77    coordinates: [  0.305956640000000,  0.527668150000000,  0.340153180000000 ]    mass: 72.640000  - symbol: Ge # 78    coordinates: [  0.805956640000000,  0.972331850000000,  0.659846820000000 ]    mass: 72.640000  - symbol: Ge # 79    coordinates: [  0.194043360000000,  0.472331850000000,  0.840153180000000 ]    mass: 72.640000  - symbol: Ge # 80    coordinates: [  0.694043360000000,  0.027668150000000,  0.159846820000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.186563868681514,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.052964946705603,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.111654772215907 ] # c*unit_cell:  lattice:  - [     5.360094680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.880411710000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.956177869999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.871297260000000,  0.055847020000000,  0.322688730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.371297260000000,  0.444152980000000,  0.677311270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.628702740000000,  0.944152980000000,  0.822688730000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.128702740000000,  0.555847020000000,  0.177311270000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.128702740000000,  0.944152980000000,  0.677311270000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.628702740000000,  0.555847020000000,  0.322688730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.371297260000000,  0.055847020000000,  0.177311270000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.871297260000000,  0.444152980000000,  0.822688730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.831184360000000,  0.069665840000000,  0.011567370000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.331184360000000,  0.430334160000000,  0.988432630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.668815640000000,  0.930334160000000,  0.511567370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.168815640000000,  0.569665840000000,  0.488432630000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.168815640000000,  0.930334160000000,  0.988432630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.668815640000000,  0.569665840000000,  0.011567370000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.331184360000000,  0.069665840000000,  0.488432630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.831184360000000,  0.430334160000000,  0.511567370000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.683495120000000,  0.935051050000000,  0.162064080000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.183495120000000,  0.564948950000000,  0.837935920000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.816504880000000,  0.064948950000000,  0.662064080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.466234080000000,  0.187561940000000,  0.984083450000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.316504880000000,  0.435051050000000,  0.337935920000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.816504880000000,  0.435051050000000,  0.162064080000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.183495120000000,  0.935051050000000,  0.337935920000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.683495120000000,  0.564948950000000,  0.662064080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.664477310000000,  0.192825200000000,  0.291095060000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.164477310000000,  0.307174800000000,  0.708904940000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.835522690000000,  0.807174800000000,  0.791095060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.335522690000000,  0.692825200000000,  0.208904940000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.335522690000000,  0.807174800000000,  0.708904940000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.835522690000000,  0.692825200000000,  0.291095060000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.164477310000000,  0.192825200000000,  0.208904940000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.664477310000000,  0.307174800000000,  0.791095060000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.482166440000000,  0.178551530000000,  0.659611470000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.982166440000000,  0.321448470000000,  0.340388530000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.017833560000000,  0.821448470000000,  0.159611470000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.517833560000000,  0.678551530000000,  0.840388530000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.517833560000000,  0.821448470000000,  0.340388530000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.017833560000000,  0.678551530000000,  0.659611470000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.982166440000000,  0.178551530000000,  0.840388530000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.482166440000000,  0.321448470000000,  0.159611470000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.466234080000000,  0.312438060000000,  0.484083450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.966234080000000,  0.187561940000000,  0.515916550000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.033765920000000,  0.687561940000000,  0.984083450000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.533765920000000,  0.812438060000000,  0.015916550000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.533765920000000,  0.687561940000000,  0.515916550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.033765920000000,  0.812438060000000,  0.484083450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.966234080000000,  0.312438060000000,  0.015916550000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.316504880000000,  0.064948950000000,  0.837935920000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Mg # 49    coordinates: [  0.151245300000000,  0.123239590000000,  0.657159980000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.651245300000000,  0.376760410000000,  0.342840020000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 51    coordinates: [  0.348754700000000,  0.876760410000000,  0.157159980000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.848754700000000,  0.623239590000000,  0.842840020000000 ]    mass: 24.305000    reduced_to: 52  - symbol: Mg # 53    coordinates: [  0.848754700000000,  0.876760410000000,  0.342840020000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 54    coordinates: [  0.348754700000000,  0.623239590000000,  0.657159980000000 ]    mass: 24.305000    reduced_to: 54  - symbol: Mg # 55    coordinates: [  0.651245300000000,  0.123239590000000,  0.842840020000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 56    coordinates: [  0.151245300000000,  0.376760410000000,  0.157159980000000 ]    mass: 24.305000    reduced_to: 56  - symbol: Mg # 57    coordinates: [  0.159194240000000,  0.377781760000000,  0.512787030000000 ]    mass: 24.305000    reduced_to: 57  - symbol: Mg # 58    coordinates: [  0.659194240000000,  0.122218240000000,  0.487212970000000 ]    mass: 24.305000    reduced_to: 58  - symbol: Mg # 59    coordinates: [  0.340805760000000,  0.622218240000000,  0.012787030000000 ]    mass: 24.305000    reduced_to: 59  - symbol: Mg # 60    coordinates: [  0.840805760000000,  0.877781760000000,  0.987212970000000 ]    mass: 24.305000    reduced_to: 60  - symbol: Mg # 61    coordinates: [  0.840805760000000,  0.622218240000000,  0.487212970000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 62    coordinates: [  0.340805760000000,  0.877781760000000,  0.512787030000000 ]    mass: 24.305000    reduced_to: 62  - symbol: Mg # 63    coordinates: [  0.659194240000000,  0.377781760000000,  0.987212970000000 ]    mass: 24.305000    reduced_to: 63  - symbol: Mg # 64    coordinates: [  0.159194240000000,  0.122218240000000,  0.012787030000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Ge # 65    coordinates: [  0.462185590000000,  0.270431080000000,  0.654305260000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 66    coordinates: [  0.962185590000000,  0.229568920000000,  0.345694740000000 ]    mass: 72.640000    reduced_to: 66  - symbol: Ge # 67    coordinates: [  0.037814410000000,  0.729568920000000,  0.154305260000000 ]    mass: 72.640000    reduced_to: 67  - symbol: Ge # 68    coordinates: [  0.537814410000000,  0.770431080000000,  0.845694740000000 ]    mass: 72.640000    reduced_to: 68  - symbol: Ge # 69    coordinates: [  0.537814410000000,  0.729568920000000,  0.345694740000000 ]    mass: 72.640000    reduced_to: 69  - symbol: Ge # 70    coordinates: [  0.037814410000000,  0.770431080000000,  0.654305260000000 ]    mass: 72.640000    reduced_to: 70  - symbol: Ge # 71    coordinates: [  0.962185590000000,  0.270431080000000,  0.845694740000000 ]    mass: 72.640000    reduced_to: 71  - symbol: Ge # 72    coordinates: [  0.462185590000000,  0.229568920000000,  0.154305260000000 ]    mass: 72.640000    reduced_to: 72  - 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[     5.360094680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.880411710000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.956177869999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.871297260000000,  0.055847020000000,  0.322688730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.371297260000000,  0.444152980000000,  0.677311270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.628702740000000,  0.944152980000000,  0.822688730000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.128702740000000,  0.555847020000000,  0.177311270000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.128702740000000,  0.944152980000000,  0.677311270000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.628702740000000,  0.555847020000000,  0.322688730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.371297260000000,  0.055847020000000,  0.177311270000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.871297260000000,  0.444152980000000,  0.822688730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.831184360000000,  0.069665840000000,  0.011567370000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.331184360000000,  0.430334160000000,  0.988432630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.668815640000000,  0.930334160000000,  0.511567370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.168815640000000,  0.569665840000000,  0.488432630000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.168815640000000,  0.930334160000000,  0.988432630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.668815640000000,  0.569665840000000,  0.011567370000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.331184360000000,  0.069665840000000,  0.488432630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.831184360000000,  0.430334160000000,  0.511567370000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.683495120000000,  0.935051050000000,  0.162064080000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.183495120000000,  0.564948950000000,  0.837935920000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.816504880000000,  0.064948950000000,  0.662064080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.466234080000000,  0.187561940000000,  0.984083450000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.316504880000000,  0.435051050000000,  0.337935920000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.816504880000000,  0.435051050000000,  0.162064080000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.183495120000000,  0.935051050000000,  0.337935920000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.683495120000000,  0.564948950000000,  0.662064080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.664477310000000,  0.192825200000000,  0.291095060000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.164477310000000,  0.307174800000000,  0.708904940000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.835522690000000,  0.807174800000000,  0.791095060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.335522690000000,  0.692825200000000,  0.208904940000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.335522690000000,  0.807174800000000,  0.708904940000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.835522690000000,  0.692825200000000,  0.291095060000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.164477310000000,  0.192825200000000,  0.208904940000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.664477310000000,  0.307174800000000,  0.791095060000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.482166440000000,  0.178551530000000,  0.659611470000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.982166440000000,  0.321448470000000,  0.340388530000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.017833560000000,  0.821448470000000,  0.159611470000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.517833560000000,  0.678551530000000,  0.840388530000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.517833560000000,  0.821448470000000,  0.340388530000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.017833560000000,  0.678551530000000,  0.659611470000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.982166440000000,  0.178551530000000,  0.840388530000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.482166440000000,  0.321448470000000,  0.159611470000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.466234080000000,  0.312438060000000,  0.484083450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.966234080000000,  0.187561940000000,  0.515916550000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.033765920000000,  0.687561940000000,  0.984083450000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.533765920000000,  0.812438060000000,  0.015916550000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.533765920000000,  0.687561940000000,  0.515916550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.033765920000000,  0.812438060000000,  0.484083450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.966234080000000,  0.312438060000000,  0.015916550000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.316504880000000,  0.064948950000000,  0.837935920000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Mg # 49    coordinates: [  0.151245300000000,  0.123239590000000,  0.657159980000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.651245300000000,  0.376760410000000,  0.342840020000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 51    coordinates: [  0.348754700000000,  0.876760410000000,  0.157159980000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.848754700000000,  0.623239590000000,  0.842840020000000 ]    mass: 24.305000    reduced_to: 52  - symbol: Mg # 53    coordinates: [  0.848754700000000,  0.876760410000000,  0.342840020000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 54    coordinates: [  0.348754700000000,  0.623239590000000,  0.657159980000000 ]    mass: 24.305000    reduced_to: 54  - symbol: Mg # 55    coordinates: [  0.651245300000000,  0.123239590000000,  0.842840020000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 56    coordinates: [  0.151245300000000,  0.376760410000000,  0.157159980000000 ]    mass: 24.305000    reduced_to: 56  - symbol: Mg # 57    coordinates: [  0.159194240000000,  0.377781760000000,  0.512787030000000 ]    mass: 24.305000    reduced_to: 57  - symbol: Mg # 58    coordinates: [  0.659194240000000,  0.122218240000000,  0.487212970000000 ]    mass: 24.305000    reduced_to: 58  - symbol: Mg # 59    coordinates: [  0.340805760000000,  0.622218240000000,  0.012787030000000 ]    mass: 24.305000    reduced_to: 59  - symbol: Mg # 60    coordinates: [  0.840805760000000,  0.877781760000000,  0.987212970000000 ]    mass: 24.305000    reduced_to: 60  - symbol: Mg # 61    coordinates: [  0.840805760000000,  0.622218240000000,  0.487212970000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 62    coordinates: [  0.340805760000000,  0.877781760000000,  0.512787030000000 ]    mass: 24.305000    reduced_to: 62  - symbol: Mg # 63    coordinates: [  0.659194240000000,  0.377781760000000,  0.987212970000000 ]    mass: 24.305000    reduced_to: 63  - symbol: Mg # 64    coordinates: [  0.159194240000000,  0.122218240000000,  0.012787030000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Ge # 65    coordinates: [  0.462185590000000,  0.270431080000000,  0.654305260000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 66    coordinates: [  0.962185590000000,  0.229568920000000,  0.345694740000000 ]    mass: 72.640000    reduced_to: 66  - symbol: Ge # 67    coordinates: [  0.037814410000000,  0.729568920000000,  0.154305260000000 ]    mass: 72.640000    reduced_to: 67  - symbol: Ge # 68    coordinates: [  0.537814410000000,  0.770431080000000,  0.845694740000000 ]    mass: 72.640000    reduced_to: 68  - symbol: Ge # 69    coordinates: [  0.537814410000000,  0.729568920000000,  0.345694740000000 ]    mass: 72.640000    reduced_to: 69  - symbol: Ge # 70    coordinates: [  0.037814410000000,  0.770431080000000,  0.654305260000000 ]    mass: 72.640000    reduced_to: 70  - 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