# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd6f245e-f70d-4605-8f3b-243186fa5fe2/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 Sr3Al2(HO)12 / Ia-3d (230) / materials id 24126](https://mdr.nims.go.jp/datasets/8caa835b-5aaa-426a-8ac0-323ca833d8bf)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -6.477428155000000,     6.477428155000000,     6.477428155000000 ] # a  - [     6.477428155000000,    -6.477428155000000,     6.477428155000000 ] # b  - [     6.477428155000000,     6.477428155000000,    -6.477428155000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.440234360000000,  0.389470110000000,  0.744999130000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.110529890000000,  0.550764250000000,  0.355529020000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.550764250000000,  0.355529020000000,  0.110529890000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.355529020000000,  0.110529890000000,  0.550764250000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.755000870000000,  0.110529890000000,  0.059765640000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.695235230000000,  0.755000870000000,  0.144470980000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.744999130000000,  0.804764770000000,  0.355529020000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.949235750000000,  0.059765640000000,  0.804764770000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.550764250000000,  0.695235230000000,  0.440234360000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.695235230000000,  0.440234360000000,  0.550764250000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.355529020000000,  0.744999130000000,  0.804764770000000 ]    mass: 1.007940  - 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symbol: H  # 21    coordinates: [  0.744999130000000,  0.440234360000000,  0.389470110000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.949235750000000,  0.389470110000000,  0.144470980000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.559765640000000,  0.610529890000000,  0.255000870000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.889470110000000,  0.449235750000000,  0.644470980000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.449235750000000,  0.644470980000000,  0.889470110000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.644470980000000,  0.889470110000000,  0.449235750000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.244999130000000,  0.889470110000000,  0.940234360000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.304764770000000,  0.244999130000000,  0.855529020000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.255000870000000,  0.195235230000000,  0.644470980000000 ]    mass: 1.007940  - 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symbol: H  # 39    coordinates: [  0.610529890000000,  0.855529020000000,  0.050764250000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.855529020000000,  0.304764770000000,  0.244999130000000 ]    mass: 1.007940  - symbol: H  # 41    coordinates: [  0.940234360000000,  0.195235230000000,  0.050764250000000 ]    mass: 1.007940  - symbol: H  # 42    coordinates: [  0.610529890000000,  0.255000870000000,  0.559765640000000 ]    mass: 1.007940  - symbol: H  # 43    coordinates: [  0.195235230000000,  0.050764250000000,  0.940234360000000 ]    mass: 1.007940  - symbol: H  # 44    coordinates: [  0.244999130000000,  0.855529020000000,  0.304764770000000 ]    mass: 1.007940  - symbol: H  # 45    coordinates: [  0.255000870000000,  0.559765640000000,  0.610529890000000 ]    mass: 1.007940  - symbol: H  # 46    coordinates: [  0.050764250000000,  0.610529890000000,  0.855529020000000 ]    mass: 1.007940  - symbol: H  # 47    coordinates: [  0.804764770000000,  0.949235750000000,  0.059765640000000 ]    mass: 1.007940  - symbol: H  # 48    coordinates: [  0.755000870000000,  0.144470980000000,  0.695235230000000 ]    mass: 1.007940  - symbol: O  # 49    coordinates: [  0.185557530000000,  0.577449720000000,  0.165791950000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.334208050000000,  0.911657770000000,  0.019765580000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.108107810000000,  0.588342230000000,  0.922550280000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.185557530000000,  0.108107810000000,  0.019765580000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.108107810000000,  0.019765580000000,  0.185557530000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.911657770000000,  0.391892190000000,  0.577449720000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.334208050000000,  0.922550280000000,  0.314442470000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.314442470000000,  0.334208050000000,  0.922550280000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.165791950000000,  0.480234420000000,  0.588342230000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.391892190000000,  0.577449720000000,  0.911657770000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.922550280000000,  0.108107810000000,  0.588342230000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.480234420000000,  0.588342230000000,  0.165791950000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.019765580000000,  0.334208050000000,  0.911657770000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.577449720000000,  0.911657770000000,  0.391892190000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.588342230000000,  0.922550280000000,  0.108107810000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.922550280000000,  0.314442470000000,  0.334208050000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.391892190000000,  0.314442470000000,  0.480234420000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.480234420000000,  0.391892190000000,  0.314442470000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.314442470000000,  0.480234420000000,  0.391892190000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.165791950000000,  0.185557530000000,  0.577449720000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.577449720000000,  0.165791950000000,  0.185557530000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.019765580000000,  0.185557530000000,  0.108107810000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.834208050000000,  0.814442470000000,  0.422550280000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.685557530000000,  0.519765580000000,  0.608107810000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.519765580000000,  0.608107810000000,  0.685557530000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.608107810000000,  0.685557530000000,  0.519765580000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.077449720000000,  0.685557530000000,  0.665791950000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.411657770000000,  0.077449720000000,  0.891892190000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.422550280000000,  0.088342230000000,  0.608107810000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.980234420000000,  0.665791950000000,  0.088342230000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.519765580000000,  0.411657770000000,  0.834208050000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.411657770000000,  0.834208050000000,  0.519765580000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.608107810000000,  0.422550280000000,  0.088342230000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.834208050000000,  0.519765580000000,  0.411657770000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.685557530000000,  0.665791950000000,  0.077449720000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.665791950000000,  0.077449720000000,  0.685557530000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.088342230000000,  0.608107810000000,  0.422550280000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.891892190000000,  0.980234420000000,  0.814442470000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.814442470000000,  0.891892190000000,  0.980234420000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.891892190000000,  0.411657770000000,  0.077449720000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.665791950000000,  0.088342230000000,  0.980234420000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.814442470000000,  0.422550280000000,  0.834208050000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.088342230000000,  0.980234420000000,  0.665791950000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.077449720000000,  0.891892190000000,  0.411657770000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.422550280000000,  0.834208050000000,  0.814442470000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.980234420000000,  0.814442470000000,  0.891892190000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.911657770000000,  0.019765580000000,  0.334208050000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.588342230000000,  0.165791950000000,  0.480234420000000 ]    mass: 15.999400  - symbol: Al # 97    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 98    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 100    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 101    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 103    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 104    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Sr # 105    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 106    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 107    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 87.620000  - symbol: Sr # 108    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 87.620000  - symbol: Sr # 109    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 87.620000  - symbol: Sr # 110    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 87.620000  - symbol: Sr # 111    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 87.620000  - symbol: Sr # 112    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 113    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 114    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 87.620000  - symbol: Sr # 115    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 87.620000  - symbol: Sr # 116    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.077191130188614,     0.077191130188614 ] # a*  - [     0.077191130188614,     0.000000000000000,     0.077191130188614 ] # b*  - [     0.077191130188614,     0.077191130188614,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.954856310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.954856310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.954856310000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.347117440000000,  0.397881690000000,  0.042352670000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.397881690000000,  0.957647330000000,  0.152882560000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.457647330000000,  0.652882560000000,  0.897881690000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.152882560000000,  0.397881690000000,  0.957647330000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.207647330000000,  0.852118310000000,  0.902882560000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.102118310000000,  0.042352670000000,  0.652882560000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.207647330000000,  0.147881690000000,  0.597117440000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.957647330000000,  0.847117440000000,  0.102118310000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.292352670000000,  0.147881690000000,  0.402882560000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.147881690000000,  0.402882560000000,  0.292352670000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.097117440000000,  0.707647330000000,  0.647881690000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.902882560000000,  0.792352670000000,  0.647881690000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.352118310000000,  0.402882560000000,  0.707647330000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.402882560000000,  0.707647330000000,  0.352118310000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.147881690000000,  0.597117440000000,  0.207647330000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.597117440000000,  0.792352670000000,  0.352118310000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.352118310000000,  0.597117440000000,  0.792352670000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.152882560000000,  0.602118310000000,  0.542352670000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.347117440000000,  0.602118310000000,  0.457647330000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.397881690000000,  0.042352670000000,  0.347117440000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.542352670000000,  0.847117440000000,  0.897881690000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.292352670000000,  0.852118310000000,  0.097117440000000 ]    mass: 1.007940    reduced_to: 22  - 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symbol: O  # 175    coordinates: [  0.863050120000000,  0.971157930000000,  0.548607650000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 176    coordinates: [  0.471157930000000,  0.048607650000000,  0.363050120000000 ]    mass: 15.999400    reduced_to: 128  - symbol: O  # 177    coordinates: [  0.951392350000000,  0.136949880000000,  0.471157930000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 178    coordinates: [  0.548607650000000,  0.863050120000000,  0.971157930000000 ]    mass: 15.999400    reduced_to: 130  - symbol: O  # 179    coordinates: [  0.528842070000000,  0.548607650000000,  0.136949880000000 ]    mass: 15.999400    reduced_to: 131  - symbol: O  # 180    coordinates: [  0.548607650000000,  0.136949880000000,  0.528842070000000 ]    mass: 15.999400    reduced_to: 132  - symbol: O  # 181    coordinates: [  0.971157930000000,  0.451392350000000,  0.636949880000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 182    coordinates: [  0.451392350000000,  0.363050120000000,  0.528842070000000 ]    mass: 15.999400    reduced_to: 134  - 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symbol: Al # 207    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 199  - symbol: Al # 208    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 200  - symbol: Sr # 209    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 209  - symbol: Sr # 210    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 210  - symbol: Sr # 211    coordinates: [  0.375000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 211  - symbol: Sr # 212    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 212  - symbol: Sr # 213    coordinates: [  0.625000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 213  - symbol: Sr # 214    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 214  - symbol: Sr # 215    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 215  - symbol: Sr # 216    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 216  - symbol: Sr # 217    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 217  - symbol: Sr # 218    coordinates: [  0.125000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 218  - symbol: Sr # 219    coordinates: [  0.875000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 219  - symbol: Sr # 220    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 220  - symbol: Sr # 221    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 209  - symbol: Sr # 222    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 210  - symbol: Sr # 223    coordinates: [  0.875000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 211  - symbol: Sr # 224    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 212  - symbol: Sr # 225    coordinates: [  0.125000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 213  - symbol: Sr # 226    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 214  - symbol: Sr # 227    coordinates: [  0.250000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 215  - symbol: Sr # 228    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 216  - symbol: Sr # 229    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 217  - symbol: Sr # 230    coordinates: [  0.625000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 218  - symbol: Sr # 231    coordinates: [  0.375000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 219  - symbol: Sr # 232    coordinates: [  0.750000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 220supercell:  lattice:  - [    12.954856310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.954856310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.954856310000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.347117440000000,  0.397881690000000,  0.042352670000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.397881690000000,  0.957647330000000,  0.152882560000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.457647330000000,  0.652882560000000,  0.897881690000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.152882560000000,  0.397881690000000,  0.957647330000000 ]    mass: 1.007940    reduced_to: 4  - 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