# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/383cab3b-c932-44ee-a281-dc0143bce280/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 Sr3Nd2(BO3)4 / Pna2_1 (33) / materials id 6249](https://mdr.nims.go.jp/datasets/35ddf4b3-411d-4c33-bc89-d8ec89bd7be9)

## 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:  - [     7.226713250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.773888970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.570660780000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.486981300000000,  0.371026970000000,  0.034971890000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.513018700000000,  0.628973030000000,  0.534971890000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.013018700000000,  0.871026970000000,  0.534971890000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.986981300000000,  0.128973030000000,  0.034971890000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.772313130000000,  0.356539490000000,  0.538771250000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.227686870000000,  0.643460510000000,  0.038771250000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.727686870000000,  0.856539490000000,  0.038771250000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.272313130000000,  0.143460510000000,  0.538771250000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.841064810000000,  0.436986620000000,  0.248115800000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.158935190000000,  0.563013380000000,  0.748115800000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.658935190000000,  0.936986620000000,  0.748115800000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.341064810000000,  0.063013380000000,  0.248115800000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.827760990000000,  0.451746590000000,  0.832272850000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.172239010000000,  0.548253410000000,  0.332272850000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.672239010000000,  0.951746590000000,  0.332272850000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.327760990000000,  0.048253410000000,  0.832272850000000 ]    mass: 10.811000  - symbol: O  # 17    coordinates: [  0.886253780000000,  0.262786990000000,  0.031492930000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.113746220000000,  0.737213010000000,  0.531492930000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.613746220000000,  0.762786990000000,  0.531492930000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.386253780000000,  0.237213010000000,  0.031492930000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.549999260000000,  0.427828760000000,  0.108100370000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.450000740000000,  0.572171240000000,  0.608100370000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.950000740000000,  0.927828760000000,  0.608100370000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.049999260000000,  0.072171240000000,  0.108100370000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.541006560000000,  0.447180550000000,  0.964393320000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.458993440000000,  0.552819450000000,  0.464393320000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.958993440000000,  0.947180550000000,  0.464393320000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.041006560000000,  0.052819450000000,  0.964393320000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.724521930000000,  0.280362550000000,  0.607946410000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.275478070000000,  0.719637450000000,  0.107946410000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.775478070000000,  0.780362550000000,  0.107946410000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.224521930000000,  0.219637450000000,  0.607946410000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.742390770000000,  0.280033490000000,  0.466348490000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.257609230000000,  0.719966510000000,  0.966348490000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.757609230000000,  0.780033490000000,  0.966348490000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.242390770000000,  0.219966510000000,  0.466348490000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.140527480000000,  0.505252910000000,  0.039345780000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.859472520000000,  0.494747090000000,  0.539345780000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.359472520000000,  0.005252910000000,  0.539345780000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.640527480000000,  0.994747090000000,  0.039345780000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.709052220000000,  0.469392150000000,  0.306429610000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.290947780000000,  0.530607850000000,  0.806429610000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.790947780000000,  0.969392150000000,  0.806429610000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.209052220000000,  0.030607850000000,  0.306429610000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.923513810000000,  0.293808520000000,  0.247798850000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.076486190000000,  0.706191480000000,  0.747798850000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.576486190000000,  0.793808520000000,  0.747798850000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.423513810000000,  0.206191480000000,  0.247798850000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.112819280000000,  0.461564220000000,  0.687965070000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.887180720000000,  0.538435780000000,  0.187965070000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.387180720000000,  0.961564220000000,  0.187965070000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.612819280000000,  0.038435780000000,  0.687965070000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.310594570000000,  0.505830780000000,  0.279370680000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.689405430000000,  0.494169220000000,  0.779370680000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.189405430000000,  0.005830780000000,  0.779370680000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.810594570000000,  0.994169220000000,  0.279370680000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.896750270000000,  0.306138640000000,  0.833967470000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.103249730000000,  0.693861360000000,  0.333967470000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.603249730000000,  0.806138640000000,  0.333967470000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.396750270000000,  0.193861360000000,  0.833967470000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.112130820000000,  0.439533870000000,  0.388327580000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.887869180000000,  0.560466130000000,  0.888327580000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.387869180000000,  0.939533870000000,  0.888327580000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.612130820000000,  0.060466130000000,  0.388327580000000 ]    mass: 15.999400  - symbol: Sr # 65    coordinates: [  0.179266070000000,  0.350017730000000,  0.914015880000000 ]    mass: 87.620000  - symbol: Sr # 66    coordinates: [  0.820733930000000,  0.649982270000000,  0.414015880000000 ]    mass: 87.620000  - symbol: Sr # 67    coordinates: [  0.320733930000000,  0.850017730000000,  0.414015880000000 ]    mass: 87.620000  - symbol: Sr # 68    coordinates: [  0.679266070000000,  0.149982270000000,  0.914015880000000 ]    mass: 87.620000  - symbol: Sr # 69    coordinates: [  0.458839940000000,  0.329910210000000,  0.708360690000000 ]    mass: 87.620000  - symbol: Sr # 70    coordinates: [  0.541160060000000,  0.670089790000000,  0.208360690000000 ]    mass: 87.620000  - symbol: Sr # 71    coordinates: [  0.041160060000000,  0.829910210000000,  0.208360690000000 ]    mass: 87.620000  - symbol: Sr # 72    coordinates: [  0.958839940000000,  0.170089790000000,  0.708360690000000 ]    mass: 87.620000  - symbol: Sr # 73    coordinates: [  0.195983090000000,  0.350176710000000,  0.161640600000000 ]    mass: 87.620000  - symbol: Sr # 74    coordinates: [  0.804016910000000,  0.649823290000000,  0.661640600000000 ]    mass: 87.620000  - symbol: Sr # 75    coordinates: [  0.304016910000000,  0.850176710000000,  0.661640600000000 ]    mass: 87.620000  - symbol: Sr # 76    coordinates: [  0.695983090000000,  0.149823290000000,  0.161640600000000 ]    mass: 87.620000  - symbol: Nd # 77    coordinates: [  0.467432900000000,  0.328363360000000,  0.370747330000000 ]    mass: 144.242000  - symbol: Nd # 78    coordinates: [  0.532567100000000,  0.671636640000000,  0.870747330000000 ]    mass: 144.242000  - symbol: Nd # 79    coordinates: [  0.032567100000000,  0.828363360000000,  0.870747330000000 ]    mass: 144.242000  - symbol: Nd # 80    coordinates: [  0.967432900000000,  0.171636640000000,  0.370747330000000 ]    mass: 144.242000  - symbol: Nd # 81    coordinates: [  0.181413210000000,  0.464613690000000,  0.540767150000000 ]    mass: 144.242000  - symbol: Nd # 82    coordinates: [  0.818586790000000,  0.535386310000000,  0.040767150000000 ]    mass: 144.242000  - symbol: Nd # 83    coordinates: [  0.318586790000000,  0.964613690000000,  0.040767150000000 ]    mass: 144.242000  - symbol: Nd # 84    coordinates: [  0.681413210000000,  0.035386310000000,  0.540767150000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.138375491790822,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.113974544631148,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.060347623626871 ] # c*unit_cell:  lattice:  - [     7.226713250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.773888970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.570660780000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.486981300000000,  0.371026970000000,  0.034971890000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.513018700000000,  0.628973030000000,  0.534971890000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.013018700000000,  0.871026970000000,  0.534971890000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.986981300000000,  0.128973030000000,  0.034971890000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.772313130000000,  0.356539490000000,  0.538771250000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.227686870000000,  0.643460510000000,  0.038771250000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.727686870000000,  0.856539490000000,  0.038771250000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.272313130000000,  0.143460510000000,  0.538771250000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.841064810000000,  0.436986620000000,  0.248115800000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.158935190000000,  0.563013380000000,  0.748115800000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.658935190000000,  0.936986620000000,  0.748115800000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.341064810000000,  0.063013380000000,  0.248115800000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.827760990000000,  0.451746590000000,  0.832272850000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.172239010000000,  0.548253410000000,  0.332272850000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.672239010000000,  0.951746590000000,  0.332272850000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.327760990000000,  0.048253410000000,  0.832272850000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.886253780000000,  0.262786990000000,  0.031492930000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.113746220000000,  0.737213010000000,  0.531492930000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.613746220000000,  0.762786990000000,  0.531492930000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.386253780000000,  0.237213010000000,  0.031492930000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.549999260000000,  0.427828760000000,  0.108100370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.450000740000000,  0.572171240000000,  0.608100370000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.950000740000000,  0.927828760000000,  0.608100370000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.049999260000000,  0.072171240000000,  0.108100370000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.541006560000000,  0.447180550000000,  0.964393320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.458993440000000,  0.552819450000000,  0.464393320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.958993440000000,  0.947180550000000,  0.464393320000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.041006560000000,  0.052819450000000,  0.964393320000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.724521930000000,  0.280362550000000,  0.607946410000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.275478070000000,  0.719637450000000,  0.107946410000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.775478070000000,  0.780362550000000,  0.107946410000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.224521930000000,  0.219637450000000,  0.607946410000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.742390770000000,  0.280033490000000,  0.466348490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.257609230000000,  0.719966510000000,  0.966348490000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.757609230000000,  0.780033490000000,  0.966348490000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.242390770000000,  0.219966510000000,  0.466348490000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.140527480000000,  0.505252910000000,  0.039345780000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.859472520000000,  0.494747090000000,  0.539345780000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.359472520000000,  0.005252910000000,  0.539345780000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.640527480000000,  0.994747090000000,  0.039345780000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.709052220000000,  0.469392150000000,  0.306429610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.290947780000000,  0.530607850000000,  0.806429610000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.790947780000000,  0.969392150000000,  0.806429610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.209052220000000,  0.030607850000000,  0.306429610000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.923513810000000,  0.293808520000000,  0.247798850000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.076486190000000,  0.706191480000000,  0.747798850000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.576486190000000,  0.793808520000000,  0.747798850000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.423513810000000,  0.206191480000000,  0.247798850000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.112819280000000,  0.461564220000000,  0.687965070000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.887180720000000,  0.538435780000000,  0.187965070000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.387180720000000,  0.961564220000000,  0.187965070000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.612819280000000,  0.038435780000000,  0.687965070000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.310594570000000,  0.505830780000000,  0.279370680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.689405430000000,  0.494169220000000,  0.779370680000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.189405430000000,  0.005830780000000,  0.779370680000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.810594570000000,  0.994169220000000,  0.279370680000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.896750270000000,  0.306138640000000,  0.833967470000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.103249730000000,  0.693861360000000,  0.333967470000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.603249730000000,  0.806138640000000,  0.333967470000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.396750270000000,  0.193861360000000,  0.833967470000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.112130820000000,  0.439533870000000,  0.388327580000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.887869180000000,  0.560466130000000,  0.888327580000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.387869180000000,  0.939533870000000,  0.888327580000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.612130820000000,  0.060466130000000,  0.388327580000000 ]    mass: 15.999400    reduced_to: 64  - symbol: Sr # 65    coordinates: [  0.179266070000000,  0.350017730000000,  0.914015880000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 66    coordinates: [  0.820733930000000,  0.649982270000000,  0.414015880000000 ]    mass: 87.620000    reduced_to: 66  - symbol: Sr # 67    coordinates: [  0.320733930000000,  0.850017730000000,  0.414015880000000 ]    mass: 87.620000    reduced_to: 67  - symbol: Sr # 68    coordinates: [  0.679266070000000,  0.149982270000000,  0.914015880000000 ]    mass: 87.620000    reduced_to: 68  - symbol: Sr # 69    coordinates: [  0.458839940000000,  0.329910210000000,  0.708360690000000 ]    mass: 87.620000    reduced_to: 69  - 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symbol: B  # 16    coordinates: [  0.327760990000000,  0.048253410000000,  0.832272850000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.886253780000000,  0.262786990000000,  0.031492930000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.113746220000000,  0.737213010000000,  0.531492930000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.613746220000000,  0.762786990000000,  0.531492930000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.386253780000000,  0.237213010000000,  0.031492930000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.549999260000000,  0.427828760000000,  0.108100370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.450000740000000,  0.572171240000000,  0.608100370000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.950000740000000,  0.927828760000000,  0.608100370000000 ]    mass: 15.999400    reduced_to: 23  - 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symbol: O  # 40    coordinates: [  0.640527480000000,  0.994747090000000,  0.039345780000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.709052220000000,  0.469392150000000,  0.306429610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.290947780000000,  0.530607850000000,  0.806429610000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.790947780000000,  0.969392150000000,  0.806429610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.209052220000000,  0.030607850000000,  0.306429610000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.923513810000000,  0.293808520000000,  0.247798850000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.076486190000000,  0.706191480000000,  0.747798850000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.576486190000000,  0.793808520000000,  0.747798850000000 ]    mass: 15.999400    reduced_to: 47  - 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symbol: O  # 56    coordinates: [  0.810594570000000,  0.994169220000000,  0.279370680000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.896750270000000,  0.306138640000000,  0.833967470000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.103249730000000,  0.693861360000000,  0.333967470000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.603249730000000,  0.806138640000000,  0.333967470000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.396750270000000,  0.193861360000000,  0.833967470000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.112130820000000,  0.439533870000000,  0.388327580000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.887869180000000,  0.560466130000000,  0.888327580000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.387869180000000,  0.939533870000000,  0.888327580000000 ]    mass: 15.999400    reduced_to: 63  - 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