# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8290ae03-6a2e-4181-a307-a30c4f462fd6/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 Li2Mg2(SO4)3 / Pbcn (60) / materials id 14646](https://mdr.nims.go.jp/datasets/1495bfc6-a023-4dbd-abf7-54db038cf387)

## 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: "Pbcn"  number: 60  Hall_symbol: "-P 2n 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.154194960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.552033489999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.713016090000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.680774920000000,  0.285574620000000,  0.777027260000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.319225080000000,  0.285574620000000,  0.722972740000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.819225080000000,  0.214425380000000,  0.277027260000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.180774920000000,  0.214425380000000,  0.222972740000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.319225080000000,  0.714425380000000,  0.222972740000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.680774920000000,  0.714425380000000,  0.277027260000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.180774920000000,  0.785574620000000,  0.722972740000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.819225080000000,  0.785574620000000,  0.777027260000000 ]    mass: 6.941000  - symbol: O  # 9    coordinates: [  0.681908590000000,  0.332808850000000,  0.257196850000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.776941730000000,  0.169969820000000,  0.485085700000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.223058270000000,  0.169969820000000,  0.014914300000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.723058270000000,  0.330030180000000,  0.985085700000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.276941730000000,  0.330030180000000,  0.514914300000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.223058270000000,  0.830030180000000,  0.514914300000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.776941730000000,  0.830030180000000,  0.985085700000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.276941730000000,  0.669969820000000,  0.014914300000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.723058270000000,  0.669969820000000,  0.485085700000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.964599900000000,  0.148304100000000,  0.568832120000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.035400100000000,  0.148304100000000,  0.931167880000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.535400100000000,  0.351695900000000,  0.068832120000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.464599900000000,  0.351695900000000,  0.431167880000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.035400100000000,  0.851695900000000,  0.431167880000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.964599900000000,  0.851695900000000,  0.068832120000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.464599900000000,  0.648304100000000,  0.931167880000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.535400100000000,  0.648304100000000,  0.568832120000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.818091410000000,  0.167191150000000,  0.757196850000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.181908590000000,  0.832808850000000,  0.242803150000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.318091410000000,  0.332808850000000,  0.242803150000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.578883290000000,  0.151246050000000,  0.668259070000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.421116710000000,  0.151246050000000,  0.831740930000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.921116710000000,  0.348753950000000,  0.168259070000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.078883290000000,  0.348753950000000,  0.331740930000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.421116710000000,  0.848753950000000,  0.331740930000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.578883290000000,  0.848753950000000,  0.168259070000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.078883290000000,  0.651246050000000,  0.831740930000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.921116710000000,  0.651246050000000,  0.668259070000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.562706170000000,  0.953376830000000,  0.859358680000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.437293830000000,  0.953376830000000,  0.640641320000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.937293830000000,  0.546623170000000,  0.359358680000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.062706170000000,  0.546623170000000,  0.140641320000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.437293830000000,  0.046623170000000,  0.140641320000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.562706170000000,  0.046623170000000,  0.359358680000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.062706170000000,  0.453376830000000,  0.640641320000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.937293830000000,  0.453376830000000,  0.859358680000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.660122440000000,  0.432264560000000,  0.607544750000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.339877560000000,  0.432264560000000,  0.892455250000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.839877560000000,  0.067735440000000,  0.107544750000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.160122440000000,  0.067735440000000,  0.392455250000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.339877560000000,  0.567735440000000,  0.392455250000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.660122440000000,  0.567735440000000,  0.107544750000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.160122440000000,  0.932264560000000,  0.892455250000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.839877560000000,  0.932264560000000,  0.607544750000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.681908590000000,  0.667191150000000,  0.757196850000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.318091410000000,  0.667191150000000,  0.742803150000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.818091410000000,  0.832808850000000,  0.257196850000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.181908590000000,  0.167191150000000,  0.742803150000000 ]    mass: 15.999400  - symbol: Mg # 57    coordinates: [  0.389334950000000,  0.246079370000000,  0.041424550000000 ]    mass: 24.305000  - symbol: Mg # 58    coordinates: [  0.610665050000000,  0.246079370000000,  0.458575450000000 ]    mass: 24.305000  - symbol: Mg # 59    coordinates: [  0.889334950000000,  0.253920630000000,  0.958575450000000 ]    mass: 24.305000  - symbol: Mg # 60    coordinates: [  0.110665050000000,  0.253920630000000,  0.541424550000000 ]    mass: 24.305000  - symbol: Mg # 61    coordinates: [  0.389334950000000,  0.753920630000000,  0.541424550000000 ]    mass: 24.305000  - symbol: Mg # 62    coordinates: [  0.610665050000000,  0.753920630000000,  0.958575450000000 ]    mass: 24.305000  - symbol: Mg # 63    coordinates: [  0.110665050000000,  0.746079370000000,  0.041424550000000 ]    mass: 24.305000  - symbol: Mg # 64    coordinates: [  0.889334950000000,  0.746079370000000,  0.458575450000000 ]    mass: 24.305000  - symbol: S  # 65    coordinates: [  0.500000000000000,  0.952951300000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 66    coordinates: [  0.000000000000000,  0.547048700000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 67    coordinates: [  0.648485720000000,  0.604947440000000,  0.604657900000000 ]    mass: 32.065000  - symbol: S  # 68    coordinates: [  0.000000000000000,  0.452951300000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 69    coordinates: [  0.500000000000000,  0.047048700000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 70    coordinates: [  0.351514280000000,  0.604947440000000,  0.895342100000000 ]    mass: 32.065000  - symbol: S  # 71    coordinates: [  0.851514280000000,  0.895052560000000,  0.104657900000000 ]    mass: 32.065000  - symbol: S  # 72    coordinates: [  0.148485720000000,  0.895052560000000,  0.395342100000000 ]    mass: 32.065000  - symbol: S  # 73    coordinates: [  0.351514280000000,  0.395052560000000,  0.395342100000000 ]    mass: 32.065000  - symbol: S  # 74    coordinates: [  0.648485720000000,  0.395052560000000,  0.104657900000000 ]    mass: 32.065000  - symbol: S  # 75    coordinates: [  0.148485720000000,  0.104947440000000,  0.895342100000000 ]    mass: 32.065000  - symbol: S  # 76    coordinates: [  0.851514280000000,  0.104947440000000,  0.604657900000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.082276119750510,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.116931253972440,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.114770819848216 ] # c*unit_cell:  lattice:  - [    12.154194960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.552033489999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.713016090000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.680774920000000,  0.285574620000000,  0.777027260000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.319225080000000,  0.285574620000000,  0.722972740000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.819225080000000,  0.214425380000000,  0.277027260000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.180774920000000,  0.214425380000000,  0.222972740000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.319225080000000,  0.714425380000000,  0.222972740000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.680774920000000,  0.714425380000000,  0.277027260000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.180774920000000,  0.785574620000000,  0.722972740000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.819225080000000,  0.785574620000000,  0.777027260000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.681908590000000,  0.332808850000000,  0.257196850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.776941730000000,  0.169969820000000,  0.485085700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.223058270000000,  0.169969820000000,  0.014914300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.723058270000000,  0.330030180000000,  0.985085700000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.276941730000000,  0.330030180000000,  0.514914300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.223058270000000,  0.830030180000000,  0.514914300000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.776941730000000,  0.830030180000000,  0.985085700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.276941730000000,  0.669969820000000,  0.014914300000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.723058270000000,  0.669969820000000,  0.485085700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.964599900000000,  0.148304100000000,  0.568832120000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.035400100000000,  0.148304100000000,  0.931167880000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.535400100000000,  0.351695900000000,  0.068832120000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.464599900000000,  0.351695900000000,  0.431167880000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.035400100000000,  0.851695900000000,  0.431167880000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.964599900000000,  0.851695900000000,  0.068832120000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.464599900000000,  0.648304100000000,  0.931167880000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.535400100000000,  0.648304100000000,  0.568832120000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.818091410000000,  0.167191150000000,  0.757196850000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.181908590000000,  0.832808850000000,  0.242803150000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.318091410000000,  0.332808850000000,  0.242803150000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.578883290000000,  0.151246050000000,  0.668259070000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.421116710000000,  0.151246050000000,  0.831740930000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.921116710000000,  0.348753950000000,  0.168259070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.078883290000000,  0.348753950000000,  0.331740930000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.421116710000000,  0.848753950000000,  0.331740930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.578883290000000,  0.848753950000000,  0.168259070000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.078883290000000,  0.651246050000000,  0.831740930000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.921116710000000,  0.651246050000000,  0.668259070000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.562706170000000,  0.953376830000000,  0.859358680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.437293830000000,  0.953376830000000,  0.640641320000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.937293830000000,  0.546623170000000,  0.359358680000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.062706170000000,  0.546623170000000,  0.140641320000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.437293830000000,  0.046623170000000,  0.140641320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.562706170000000,  0.046623170000000,  0.359358680000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.062706170000000,  0.453376830000000,  0.640641320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.937293830000000,  0.453376830000000,  0.859358680000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.660122440000000,  0.432264560000000,  0.607544750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.339877560000000,  0.432264560000000,  0.892455250000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.839877560000000,  0.067735440000000,  0.107544750000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.160122440000000,  0.067735440000000,  0.392455250000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.339877560000000,  0.567735440000000,  0.392455250000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.660122440000000,  0.567735440000000,  0.107544750000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.160122440000000,  0.932264560000000,  0.892455250000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.839877560000000,  0.932264560000000,  0.607544750000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.681908590000000,  0.667191150000000,  0.757196850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.318091410000000,  0.667191150000000,  0.742803150000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.818091410000000,  0.832808850000000,  0.257196850000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.181908590000000,  0.167191150000000,  0.742803150000000 ]    mass: 15.999400    reduced_to: 56  - symbol: Mg # 57    coordinates: [  0.389334950000000,  0.246079370000000,  0.041424550000000 ]    mass: 24.305000    reduced_to: 57  - symbol: Mg # 58    coordinates: [  0.610665050000000,  0.246079370000000,  0.458575450000000 ]    mass: 24.305000    reduced_to: 58  - symbol: Mg # 59    coordinates: [  0.889334950000000,  0.253920630000000,  0.958575450000000 ]    mass: 24.305000    reduced_to: 59  - symbol: Mg # 60    coordinates: [  0.110665050000000,  0.253920630000000,  0.541424550000000 ]    mass: 24.305000    reduced_to: 60  - symbol: Mg # 61    coordinates: [  0.389334950000000,  0.753920630000000,  0.541424550000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 62    coordinates: [  0.610665050000000,  0.753920630000000,  0.958575450000000 ]    mass: 24.305000    reduced_to: 62  - symbol: Mg # 63    coordinates: [  0.110665050000000,  0.746079370000000,  0.041424550000000 ]    mass: 24.305000    reduced_to: 63  - symbol: Mg # 64    coordinates: [  0.889334950000000,  0.746079370000000,  0.458575450000000 ]    mass: 24.305000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.500000000000000,  0.952951300000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.000000000000000,  0.547048700000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 66  - symbol: S  # 67    coordinates: [  0.648485720000000,  0.604947440000000,  0.604657900000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.000000000000000,  0.452951300000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 68  - symbol: S  # 69    coordinates: [  0.500000000000000,  0.047048700000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.351514280000000,  0.604947440000000,  0.895342100000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 71    coordinates: [  0.851514280000000,  0.895052560000000,  0.104657900000000 ]    mass: 32.065000    reduced_to: 71  - symbol: S  # 72    coordinates: [  0.148485720000000,  0.895052560000000,  0.395342100000000 ]    mass: 32.065000    reduced_to: 72  - symbol: S  # 73    coordinates: [  0.351514280000000,  0.395052560000000,  0.395342100000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.648485720000000,  0.395052560000000,  0.104657900000000 ]    mass: 32.065000    reduced_to: 74  - symbol: S  # 75    coordinates: [  0.148485720000000,  0.104947440000000,  0.895342100000000 ]    mass: 32.065000    reduced_to: 75  - symbol: S  # 76    coordinates: [  0.851514280000000,  0.104947440000000,  0.604657900000000 ]    mass: 32.065000    reduced_to: 76supercell:  lattice:  - [    12.154194960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.552033489999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.713016090000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.680774920000000,  0.285574620000000,  0.777027260000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.319225080000000,  0.285574620000000,  0.722972740000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.819225080000000,  0.214425380000000,  0.277027260000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.180774920000000,  0.214425380000000,  0.222972740000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.319225080000000,  0.714425380000000,  0.222972740000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.680774920000000,  0.714425380000000,  0.277027260000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.180774920000000,  0.785574620000000,  0.722972740000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.819225080000000,  0.785574620000000,  0.777027260000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.681908590000000,  0.332808850000000,  0.257196850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.776941730000000,  0.169969820000000,  0.485085700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.223058270000000,  0.169969820000000,  0.014914300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.723058270000000,  0.330030180000000,  0.985085700000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.276941730000000,  0.330030180000000,  0.514914300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.223058270000000,  0.830030180000000,  0.514914300000000 ]    mass: 15.999400    reduced_to: 14  - 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symbol: O  # 31    coordinates: [  0.921116710000000,  0.348753950000000,  0.168259070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.078883290000000,  0.348753950000000,  0.331740930000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.421116710000000,  0.848753950000000,  0.331740930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.578883290000000,  0.848753950000000,  0.168259070000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.078883290000000,  0.651246050000000,  0.831740930000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.921116710000000,  0.651246050000000,  0.668259070000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.562706170000000,  0.953376830000000,  0.859358680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.437293830000000,  0.953376830000000,  0.640641320000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.937293830000000,  0.546623170000000,  0.359358680000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.062706170000000,  0.546623170000000,  0.140641320000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.437293830000000,  0.046623170000000,  0.140641320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.562706170000000,  0.046623170000000,  0.359358680000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.062706170000000,  0.453376830000000,  0.640641320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.937293830000000,  0.453376830000000,  0.859358680000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.660122440000000,  0.432264560000000,  0.607544750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.339877560000000,  0.432264560000000,  0.892455250000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.839877560000000,  0.067735440000000,  0.107544750000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.160122440000000,  0.067735440000000,  0.392455250000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.339877560000000,  0.567735440000000,  0.392455250000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.660122440000000,  0.567735440000000,  0.107544750000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.160122440000000,  0.932264560000000,  0.892455250000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.839877560000000,  0.932264560000000,  0.607544750000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.681908590000000,  0.667191150000000,  0.757196850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.318091410000000,  0.667191150000000,  0.742803150000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.818091410000000,  0.832808850000000,  0.257196850000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.181908590000000,  0.167191150000000,  0.742803150000000 ]    mass: 15.999400    reduced_to: 56  - symbol: Mg # 57    coordinates: [  0.389334950000000,  0.246079370000000,  0.041424550000000 ]    mass: 24.305000    reduced_to: 57  - symbol: Mg # 58    coordinates: [  0.610665050000000,  0.246079370000000,  0.458575450000000 ]    mass: 24.305000    reduced_to: 58  - symbol: Mg # 59    coordinates: [  0.889334950000000,  0.253920630000000,  0.958575450000000 ]    mass: 24.305000    reduced_to: 59  - symbol: Mg # 60    coordinates: [  0.110665050000000,  0.253920630000000,  0.541424550000000 ]    mass: 24.305000    reduced_to: 60  - symbol: Mg # 61    coordinates: [  0.389334950000000,  0.753920630000000,  0.541424550000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 62    coordinates: [  0.610665050000000,  0.753920630000000,  0.958575450000000 ]    mass: 24.305000    reduced_to: 62  - symbol: Mg # 63    coordinates: [  0.110665050000000,  0.746079370000000,  0.041424550000000 ]    mass: 24.305000    reduced_to: 63  - symbol: Mg # 64    coordinates: [  0.889334950000000,  0.746079370000000,  0.458575450000000 ]    mass: 24.305000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.500000000000000,  0.952951300000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.000000000000000,  0.547048700000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 66  - symbol: S  # 67    coordinates: [  0.648485720000000,  0.604947440000000,  0.604657900000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.000000000000000,  0.452951300000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 68  - symbol: S  # 69    coordinates: [  0.500000000000000,  0.047048700000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.351514280000000,  0.604947440000000,  0.895342100000000 ]    mass: 32.065000    reduced_to: 70  - 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