# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70943ef3-9d2f-4c18-9565-7a8ac5a20b17/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 K2Mg2(SO4)3 / P2_13 (198) / materials id 6299](https://mdr.nims.go.jp/datasets/0a94c5cd-562f-40aa-a36a-8d5475c7d9a7)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.953772239999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.953772239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.953772239999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500216970000000,  0.589434220000000,  0.848593460000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000216970000000,  0.910565780000000,  0.151406540000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.499783030000000,  0.089434220000000,  0.651406540000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.910565780000000,  0.151406540000000,  0.000216970000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.651406540000000,  0.499783030000000,  0.089434220000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.151406540000000,  0.000216970000000,  0.910565780000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.589434220000000,  0.848593460000000,  0.500216970000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.848593460000000,  0.500216970000000,  0.589434220000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.089434220000000,  0.651406540000000,  0.499783030000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.410565780000000,  0.348593460000000,  0.999783030000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.348593460000000,  0.999783030000000,  0.410565780000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.999783030000000,  0.410565780000000,  0.348593460000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.475812360000000,  0.944665420000000,  0.208578250000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.975812360000000,  0.555334580000000,  0.791421750000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.524187640000000,  0.444665420000000,  0.291421750000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.555334580000000,  0.791421750000000,  0.975812360000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.291421750000000,  0.524187640000000,  0.444665420000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.791421750000000,  0.975812360000000,  0.555334580000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.579634190000000,  0.675363100000000,  0.243248570000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.944665420000000,  0.208578250000000,  0.475812360000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.444665420000000,  0.291421750000000,  0.524187640000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.055334580000000,  0.708578250000000,  0.024187640000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.708578250000000,  0.024187640000000,  0.055334580000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.024187640000000,  0.055334580000000,  0.708578250000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.324636900000000,  0.743248570000000,  0.920365810000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.824636900000000,  0.756751430000000,  0.079634190000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.675363100000000,  0.243248570000000,  0.579634190000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.756751430000000,  0.079634190000000,  0.824636900000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.013628320000000,  0.193007680000000,  0.247225880000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.247225880000000,  0.013628320000000,  0.193007680000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.193007680000000,  0.247225880000000,  0.013628320000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.306992320000000,  0.752774120000000,  0.513628320000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.747225880000000,  0.486371680000000,  0.806992320000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.806992320000000,  0.747225880000000,  0.486371680000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.252774120000000,  0.986371680000000,  0.693007680000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.752774120000000,  0.513628320000000,  0.306992320000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.693007680000000,  0.252774120000000,  0.986371680000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.513628320000000,  0.306992320000000,  0.752774120000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.986371680000000,  0.693007680000000,  0.252774120000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.486371680000000,  0.806992320000000,  0.747225880000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.175363100000000,  0.256751430000000,  0.420365810000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.420365810000000,  0.175363100000000,  0.256751430000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.256751430000000,  0.420365810000000,  0.175363100000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.243248570000000,  0.579634190000000,  0.675363100000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.920365810000000,  0.324636900000000,  0.743248570000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.743248570000000,  0.920365810000000,  0.324636900000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.079634190000000,  0.824636900000000,  0.756751430000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.208578250000000,  0.475812360000000,  0.944665420000000 ]    mass: 15.999400  - symbol: Mg # 49    coordinates: [  0.151238570000000,  0.651238570000000,  0.848761430000000 ]    mass: 24.305000  - symbol: Mg # 50    coordinates: [  0.085360920000000,  0.085360920000000,  0.085360920000000 ]    mass: 24.305000  - symbol: Mg # 51    coordinates: [  0.414639080000000,  0.914639080000000,  0.585360920000000 ]    mass: 24.305000  - symbol: Mg # 52    coordinates: [  0.585360920000000,  0.414639080000000,  0.914639080000000 ]    mass: 24.305000  - symbol: Mg # 53    coordinates: [  0.914639080000000,  0.585360920000000,  0.414639080000000 ]    mass: 24.305000  - symbol: Mg # 54    coordinates: [  0.348761430000000,  0.348761430000000,  0.348761430000000 ]    mass: 24.305000  - symbol: Mg # 55    coordinates: [  0.848761430000000,  0.151238570000000,  0.651238570000000 ]    mass: 24.305000  - symbol: Mg # 56    coordinates: [  0.651238570000000,  0.848761430000000,  0.151238570000000 ]    mass: 24.305000  - symbol: S  # 57    coordinates: [  0.465808880000000,  0.731031710000000,  0.873665350000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.268968290000000,  0.373665350000000,  0.034191120000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.373665350000000,  0.034191120000000,  0.268968290000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.034191120000000,  0.268968290000000,  0.373665350000000 ]    mass: 32.065000  - symbol: S  # 61    coordinates: [  0.873665350000000,  0.465808880000000,  0.731031710000000 ]    mass: 32.065000  - symbol: S  # 62    coordinates: [  0.731031710000000,  0.873665350000000,  0.465808880000000 ]    mass: 32.065000  - symbol: S  # 63    coordinates: [  0.231031710000000,  0.626334650000000,  0.534191120000000 ]    mass: 32.065000  - symbol: S  # 64    coordinates: [  0.126334650000000,  0.965808880000000,  0.768968290000000 ]    mass: 32.065000  - symbol: S  # 65    coordinates: [  0.626334650000000,  0.534191120000000,  0.231031710000000 ]    mass: 32.065000  - symbol: S  # 66    coordinates: [  0.768968290000000,  0.126334650000000,  0.965808880000000 ]    mass: 32.065000  - symbol: S  # 67    coordinates: [  0.965808880000000,  0.768968290000000,  0.126334650000000 ]    mass: 32.065000  - symbol: S  # 68    coordinates: [  0.534191120000000,  0.231031710000000,  0.626334650000000 ]    mass: 32.065000  - symbol: K  # 69    coordinates: [  0.201207360000000,  0.298792640000000,  0.701207360000000 ]    mass: 39.098300  - symbol: K  # 70    coordinates: [  0.298792640000000,  0.701207360000000,  0.201207360000000 ]    mass: 39.098300  - symbol: K  # 71    coordinates: [  0.701207360000000,  0.201207360000000,  0.298792640000000 ]    mass: 39.098300  - symbol: K  # 72    coordinates: [  0.798792640000000,  0.798792640000000,  0.798792640000000 ]    mass: 39.098300  - symbol: K  # 73    coordinates: [  0.433060130000000,  0.066939870000000,  0.933060130000000 ]    mass: 39.098300  - symbol: K  # 74    coordinates: [  0.066939870000000,  0.933060130000000,  0.433060130000000 ]    mass: 39.098300  - symbol: K  # 75    coordinates: [  0.933060130000000,  0.433060130000000,  0.066939870000000 ]    mass: 39.098300  - symbol: K  # 76    coordinates: [  0.566939870000000,  0.566939870000000,  0.566939870000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.100464424530574,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.100464424530574,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.100464424530574 ] # c*unit_cell:  lattice:  - [     9.953772239999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.953772239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.953772239999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500216970000000,  0.589434220000000,  0.848593460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000216970000000,  0.910565780000000,  0.151406540000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.499783030000000,  0.089434220000000,  0.651406540000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.910565780000000,  0.151406540000000,  0.000216970000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.651406540000000,  0.499783030000000,  0.089434220000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.151406540000000,  0.000216970000000,  0.910565780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.589434220000000,  0.848593460000000,  0.500216970000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.848593460000000,  0.500216970000000,  0.589434220000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.089434220000000,  0.651406540000000,  0.499783030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.410565780000000,  0.348593460000000,  0.999783030000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.348593460000000,  0.999783030000000,  0.410565780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.999783030000000,  0.410565780000000,  0.348593460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.475812360000000,  0.944665420000000,  0.208578250000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.975812360000000,  0.555334580000000,  0.791421750000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.524187640000000,  0.444665420000000,  0.291421750000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.555334580000000,  0.791421750000000,  0.975812360000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.291421750000000,  0.524187640000000,  0.444665420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.791421750000000,  0.975812360000000,  0.555334580000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.579634190000000,  0.675363100000000,  0.243248570000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.944665420000000,  0.208578250000000,  0.475812360000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.444665420000000,  0.291421750000000,  0.524187640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.055334580000000,  0.708578250000000,  0.024187640000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.708578250000000,  0.024187640000000,  0.055334580000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.024187640000000,  0.055334580000000,  0.708578250000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.324636900000000,  0.743248570000000,  0.920365810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.824636900000000,  0.756751430000000,  0.079634190000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.675363100000000,  0.243248570000000,  0.579634190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.756751430000000,  0.079634190000000,  0.824636900000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.013628320000000,  0.193007680000000,  0.247225880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.247225880000000,  0.013628320000000,  0.193007680000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.193007680000000,  0.247225880000000,  0.013628320000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.306992320000000,  0.752774120000000,  0.513628320000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.747225880000000,  0.486371680000000,  0.806992320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.806992320000000,  0.747225880000000,  0.486371680000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.252774120000000,  0.986371680000000,  0.693007680000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.752774120000000,  0.513628320000000,  0.306992320000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.693007680000000,  0.252774120000000,  0.986371680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.513628320000000,  0.306992320000000,  0.752774120000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.986371680000000,  0.693007680000000,  0.252774120000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.486371680000000,  0.806992320000000,  0.747225880000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.175363100000000,  0.256751430000000,  0.420365810000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.420365810000000,  0.175363100000000,  0.256751430000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.256751430000000,  0.420365810000000,  0.175363100000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.243248570000000,  0.579634190000000,  0.675363100000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.920365810000000,  0.324636900000000,  0.743248570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.743248570000000,  0.920365810000000,  0.324636900000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.079634190000000,  0.824636900000000,  0.756751430000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.208578250000000,  0.475812360000000,  0.944665420000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Mg # 49    coordinates: [  0.151238570000000,  0.651238570000000,  0.848761430000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.085360920000000,  0.085360920000000,  0.085360920000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 51    coordinates: [  0.414639080000000,  0.914639080000000,  0.585360920000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.585360920000000,  0.414639080000000,  0.914639080000000 ]    mass: 24.305000    reduced_to: 52  - symbol: Mg # 53    coordinates: [  0.914639080000000,  0.585360920000000,  0.414639080000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 54    coordinates: [  0.348761430000000,  0.348761430000000,  0.348761430000000 ]    mass: 24.305000    reduced_to: 54  - symbol: Mg # 55    coordinates: [  0.848761430000000,  0.151238570000000,  0.651238570000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 56    coordinates: [  0.651238570000000,  0.848761430000000,  0.151238570000000 ]    mass: 24.305000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.465808880000000,  0.731031710000000,  0.873665350000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.268968290000000,  0.373665350000000,  0.034191120000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.373665350000000,  0.034191120000000,  0.268968290000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.034191120000000,  0.268968290000000,  0.373665350000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.873665350000000,  0.465808880000000,  0.731031710000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.731031710000000,  0.873665350000000,  0.465808880000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.231031710000000,  0.626334650000000,  0.534191120000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.126334650000000,  0.965808880000000,  0.768968290000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.626334650000000,  0.534191120000000,  0.231031710000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.768968290000000,  0.126334650000000,  0.965808880000000 ]    mass: 32.065000    reduced_to: 66  - symbol: S  # 67    coordinates: [  0.965808880000000,  0.768968290000000,  0.126334650000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.534191120000000,  0.231031710000000,  0.626334650000000 ]    mass: 32.065000    reduced_to: 68  - symbol: K  # 69    coordinates: [  0.201207360000000,  0.298792640000000,  0.701207360000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 70    coordinates: [  0.298792640000000,  0.701207360000000,  0.201207360000000 ]    mass: 39.098300    reduced_to: 70  - symbol: K  # 71    coordinates: [  0.701207360000000,  0.201207360000000,  0.298792640000000 ]    mass: 39.098300    reduced_to: 71  - symbol: K  # 72    coordinates: [  0.798792640000000,  0.798792640000000,  0.798792640000000 ]    mass: 39.098300    reduced_to: 72  - symbol: K  # 73    coordinates: [  0.433060130000000,  0.066939870000000,  0.933060130000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.066939870000000,  0.933060130000000,  0.433060130000000 ]    mass: 39.098300    reduced_to: 74  - symbol: K  # 75    coordinates: [  0.933060130000000,  0.433060130000000,  0.066939870000000 ]    mass: 39.098300    reduced_to: 75  - symbol: K  # 76    coordinates: [  0.566939870000000,  0.566939870000000,  0.566939870000000 ]    mass: 39.098300    reduced_to: 76supercell:  lattice:  - [     9.953772239999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.953772239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.953772239999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500216970000000,  0.589434220000000,  0.848593460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000216970000000,  0.910565780000000,  0.151406540000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.499783030000000,  0.089434220000000,  0.651406540000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.910565780000000,  0.151406540000000,  0.000216970000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.651406540000000,  0.499783030000000,  0.089434220000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.151406540000000,  0.000216970000000,  0.910565780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.589434220000000,  0.848593460000000,  0.500216970000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.848593460000000,  0.500216970000000,  0.589434220000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.089434220000000,  0.651406540000000,  0.499783030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.410565780000000,  0.348593460000000,  0.999783030000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.348593460000000,  0.999783030000000,  0.410565780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.999783030000000,  0.410565780000000,  0.348593460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.475812360000000,  0.944665420000000,  0.208578250000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.975812360000000,  0.555334580000000,  0.791421750000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.524187640000000,  0.444665420000000,  0.291421750000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.555334580000000,  0.791421750000000,  0.975812360000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.291421750000000,  0.524187640000000,  0.444665420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.791421750000000,  0.975812360000000,  0.555334580000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.579634190000000,  0.675363100000000,  0.243248570000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.944665420000000,  0.208578250000000,  0.475812360000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.444665420000000,  0.291421750000000,  0.524187640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.055334580000000,  0.708578250000000,  0.024187640000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.708578250000000,  0.024187640000000,  0.055334580000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.024187640000000,  0.055334580000000,  0.708578250000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.324636900000000,  0.743248570000000,  0.920365810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.824636900000000,  0.756751430000000,  0.079634190000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.675363100000000,  0.243248570000000,  0.579634190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.756751430000000,  0.079634190000000,  0.824636900000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.013628320000000,  0.193007680000000,  0.247225880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.247225880000000,  0.013628320000000,  0.193007680000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.193007680000000,  0.247225880000000,  0.013628320000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.306992320000000,  0.752774120000000,  0.513628320000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.747225880000000,  0.486371680000000,  0.806992320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.806992320000000,  0.747225880000000,  0.486371680000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.252774120000000,  0.986371680000000,  0.693007680000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.752774120000000,  0.513628320000000,  0.306992320000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.693007680000000,  0.252774120000000,  0.986371680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.513628320000000,  0.306992320000000,  0.752774120000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.986371680000000,  0.693007680000000,  0.252774120000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.486371680000000,  0.806992320000000,  0.747225880000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.175363100000000,  0.256751430000000,  0.420365810000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.420365810000000,  0.175363100000000,  0.256751430000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.256751430000000,  0.420365810000000,  0.175363100000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.243248570000000,  0.579634190000000,  0.675363100000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.920365810000000,  0.324636900000000,  0.743248570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.743248570000000,  0.920365810000000,  0.324636900000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.079634190000000,  0.824636900000000,  0.756751430000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.208578250000000,  0.475812360000000,  0.944665420000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Mg # 49    coordinates: [  0.151238570000000,  0.651238570000000,  0.848761430000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.085360920000000,  0.085360920000000,  0.085360920000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 51    coordinates: [  0.414639080000000,  0.914639080000000,  0.585360920000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.585360920000000,  0.414639080000000,  0.914639080000000 ]    mass: 24.305000    reduced_to: 52  - symbol: Mg # 53    coordinates: [  0.914639080000000,  0.585360920000000,  0.414639080000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 54    coordinates: [  0.348761430000000,  0.348761430000000,  0.348761430000000 ]    mass: 24.305000    reduced_to: 54  - symbol: Mg # 55    coordinates: [  0.848761430000000,  0.151238570000000,  0.651238570000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 56    coordinates: [  0.651238570000000,  0.848761430000000,  0.151238570000000 ]    mass: 24.305000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.465808880000000,  0.731031710000000,  0.873665350000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.268968290000000,  0.373665350000000,  0.034191120000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.373665350000000,  0.034191120000000,  0.268968290000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.034191120000000,  0.268968290000000,  0.373665350000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.873665350000000,  0.465808880000000,  0.731031710000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.731031710000000,  0.873665350000000,  0.465808880000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.231031710000000,  0.626334650000000,  0.534191120000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.126334650000000,  0.965808880000000,  0.768968290000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.626334650000000,  0.534191120000000,  0.231031710000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.768968290000000,  0.126334650000000,  0.965808880000000 ]    mass: 32.065000    reduced_to: 66  - symbol: S  # 67    coordinates: [  0.965808880000000,  0.768968290000000,  0.126334650000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.534191120000000,  0.231031710000000,  0.626334650000000 ]    mass: 32.065000    reduced_to: 68  - symbol: K  # 69    coordinates: [  0.201207360000000,  0.298792640000000,  0.701207360000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 70    coordinates: [  0.298792640000000,  0.701207360000000,  0.201207360000000 ]    mass: 39.098300    reduced_to: 70  - symbol: K  # 71    coordinates: [  0.701207360000000,  0.201207360000000,  0.298792640000000 ]    mass: 39.098300    reduced_to: 71  - symbol: K  # 72    coordinates: [  0.798792640000000,  0.798792640000000,  0.798792640000000 ]    mass: 39.098300    reduced_to: 72  - symbol: K  # 73    coordinates: [  0.433060130000000,  0.066939870000000,  0.933060130000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.066939870000000,  0.933060130000000,  0.433060130000000 ]    mass: 39.098300    reduced_to: 74  - symbol: K  # 75    coordinates: [  0.933060130000000,  0.433060130000000,  0.066939870000000 ]    mass: 39.098300    reduced_to: 75  - symbol: K  # 76    coordinates: [  0.566939870000000,  0.566939870000000,  0.566939870000000 ]    mass: 39.098300    reduced_to: 76displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1035399200000000,  0.1145154300000000,  0.0070186100000000 ]  - 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