# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3904ee2b-20f3-4b4a-abb2-be4737778261/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 H5CNO3 / Pccn (56) / materials id 560121](https://mdr.nims.go.jp/datasets/f3e5eb60-b6e1-413d-8752-05c61688b9d1)

## 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: "Pccn"  number: 56  Hall_symbol: "-P 2ab 2ac"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.144848960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.667987070000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.596114030000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.624316980000000,  0.465361770000000,  0.364188310000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.875683020000000,  0.465361770000000,  0.864188310000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.661650350000000,  0.062509540000000,  0.443362200000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.014667510000000,  0.760040160000000,  0.388582070000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.624316980000000,  0.034638230000000,  0.864188310000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.700419010000000,  0.936738700000000,  0.004788720000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.014667510000000,  0.739959840000000,  0.888582070000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.307246610000000,  0.065181080000000,  0.673874200000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.807246610000000,  0.565181080000000,  0.326125800000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.692753390000000,  0.565181080000000,  0.826125800000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.161650350000000,  0.937490460000000,  0.056637800000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.124316980000000,  0.534638230000000,  0.135811690000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.700419010000000,  0.563261300000000,  0.504788720000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.307246610000000,  0.434818920000000,  0.173874200000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.807246610000000,  0.934818920000000,  0.826125800000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.192753390000000,  0.434818920000000,  0.673874200000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.838349650000000,  0.062509540000000,  0.943362200000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.200419010000000,  0.063261300000000,  0.495211280000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.875683020000000,  0.034638230000000,  0.364188310000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.200419010000000,  0.436738700000000,  0.995211280000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.799580990000000,  0.936738700000000,  0.504788720000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.338349650000000,  0.562509540000000,  0.056637800000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.985332490000000,  0.239959840000000,  0.611417930000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.192753390000000,  0.065181080000000,  0.173874200000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.692753390000000,  0.934818920000000,  0.326125800000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.375683020000000,  0.534638230000000,  0.635811690000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.299580990000000,  0.063261300000000,  0.995211280000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.838349650000000,  0.437490460000000,  0.443362200000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.375683020000000,  0.965361770000000,  0.135811690000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.299580990000000,  0.436738700000000,  0.495211280000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.338349650000000,  0.937490460000000,  0.556637800000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.514667510000000,  0.239959840000000,  0.111417930000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.985332490000000,  0.260040160000000,  0.111417930000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.799580990000000,  0.563261300000000,  0.004788720000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.485332490000000,  0.760040160000000,  0.888582070000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.161650350000000,  0.562509540000000,  0.556637800000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.485332490000000,  0.739959840000000,  0.388582070000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.124316980000000,  0.965361770000000,  0.635811690000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.661650350000000,  0.437490460000000,  0.943362200000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.514667510000000,  0.260040160000000,  0.611417930000000 ]    mass: 1.007940  - symbol: C  # 41    coordinates: [  0.485412790000000,  0.251996730000000,  0.841477430000000 ]    mass: 12.010700  - symbol: C  # 42    coordinates: [  0.514587210000000,  0.751996730000000,  0.658522570000000 ]    mass: 12.010700  - symbol: C  # 43    coordinates: [  0.985412790000000,  0.751996730000000,  0.158522570000000 ]    mass: 12.010700  - symbol: C  # 44    coordinates: [  0.485412790000000,  0.248003270000000,  0.341477430000000 ]    mass: 12.010700  - symbol: C  # 45    coordinates: [  0.985412790000000,  0.748003270000000,  0.658522570000000 ]    mass: 12.010700  - symbol: C  # 46    coordinates: [  0.014587210000000,  0.251996730000000,  0.341477430000000 ]    mass: 12.010700  - symbol: C  # 47    coordinates: [  0.014587210000000,  0.248003270000000,  0.841477430000000 ]    mass: 12.010700  - symbol: C  # 48    coordinates: [  0.514587210000000,  0.748003270000000,  0.158522570000000 ]    mass: 12.010700  - symbol: N  # 49    coordinates: [  0.743067110000000,  0.991705050000000,  0.910283640000000 ]    mass: 14.006700  - symbol: N  # 50    coordinates: [  0.743067110000000,  0.508294950000000,  0.410283640000000 ]    mass: 14.006700  - symbol: N  # 51    coordinates: [  0.243067110000000,  0.491705050000000,  0.089716360000000 ]    mass: 14.006700  - symbol: N  # 52    coordinates: [  0.756932890000000,  0.991705050000000,  0.410283640000000 ]    mass: 14.006700  - symbol: N  # 53    coordinates: [  0.243067110000000,  0.008294950000000,  0.589716360000000 ]    mass: 14.006700  - symbol: N  # 54    coordinates: [  0.256932890000000,  0.491705050000000,  0.589716360000000 ]    mass: 14.006700  - symbol: N  # 55    coordinates: [  0.756932890000000,  0.508294950000000,  0.910283640000000 ]    mass: 14.006700  - symbol: N  # 56    coordinates: [  0.256932890000000,  0.008294950000000,  0.089716360000000 ]    mass: 14.006700  - symbol: O  # 57    coordinates: [  0.971647260000000,  0.315111860000000,  0.213912430000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.485430110000000,  0.810151330000000,  0.530193810000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.528352740000000,  0.184888140000000,  0.213912430000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.921963540000000,  0.859847610000000,  0.666705850000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.421963540000000,  0.359847610000000,  0.333294150000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.028352740000000,  0.684888140000000,  0.786087570000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.578036460000000,  0.640152390000000,  0.666705850000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.014569890000000,  0.810151330000000,  0.030193810000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.078036460000000,  0.359847610000000,  0.833294150000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.421963540000000,  0.140152390000000,  0.833294150000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.971647260000000,  0.184888140000000,  0.713912430000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.514569890000000,  0.310151330000000,  0.969806190000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.028352740000000,  0.815111860000000,  0.286087570000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.921963540000000,  0.640152390000000,  0.166705850000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.471647260000000,  0.815111860000000,  0.786087570000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.578036460000000,  0.859847610000000,  0.166705850000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.485430110000000,  0.689848670000000,  0.030193810000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.471647260000000,  0.684888140000000,  0.286087570000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.985430110000000,  0.189848670000000,  0.969806190000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.985430110000000,  0.310151330000000,  0.469806190000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.514569890000000,  0.189848670000000,  0.469806190000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.078036460000000,  0.140152390000000,  0.333294150000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.528352740000000,  0.315111860000000,  0.713912430000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.014569890000000,  0.689848670000000,  0.530193810000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.139960971267334,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.093738396328971,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.116331635028345 ] # c*unit_cell:  lattice:  - [     7.144848960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.667987070000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.596114030000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.624316980000000,  0.465361770000000,  0.364188310000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.875683020000000,  0.465361770000000,  0.864188310000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.661650350000000,  0.062509540000000,  0.443362200000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.014667510000000,  0.760040160000000,  0.388582070000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.624316980000000,  0.034638230000000,  0.864188310000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.700419010000000,  0.936738700000000,  0.004788720000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.014667510000000,  0.739959840000000,  0.888582070000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.307246610000000,  0.065181080000000,  0.673874200000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.807246610000000,  0.565181080000000,  0.326125800000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.692753390000000,  0.565181080000000,  0.826125800000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.161650350000000,  0.937490460000000,  0.056637800000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.124316980000000,  0.534638230000000,  0.135811690000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.700419010000000,  0.563261300000000,  0.504788720000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.307246610000000,  0.434818920000000,  0.173874200000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.807246610000000,  0.934818920000000,  0.826125800000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.192753390000000,  0.434818920000000,  0.673874200000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.838349650000000,  0.062509540000000,  0.943362200000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.200419010000000,  0.063261300000000,  0.495211280000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.875683020000000,  0.034638230000000,  0.364188310000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.200419010000000,  0.436738700000000,  0.995211280000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.799580990000000,  0.936738700000000,  0.504788720000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.338349650000000,  0.562509540000000,  0.056637800000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.985332490000000,  0.239959840000000,  0.611417930000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.192753390000000,  0.065181080000000,  0.173874200000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.692753390000000,  0.934818920000000,  0.326125800000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.375683020000000,  0.534638230000000,  0.635811690000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.299580990000000,  0.063261300000000,  0.995211280000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.838349650000000,  0.437490460000000,  0.443362200000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.375683020000000,  0.965361770000000,  0.135811690000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.299580990000000,  0.436738700000000,  0.495211280000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.338349650000000,  0.937490460000000,  0.556637800000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.514667510000000,  0.239959840000000,  0.111417930000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.985332490000000,  0.260040160000000,  0.111417930000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.799580990000000,  0.563261300000000,  0.004788720000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.485332490000000,  0.760040160000000,  0.888582070000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.161650350000000,  0.562509540000000,  0.556637800000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.485332490000000,  0.739959840000000,  0.388582070000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.124316980000000,  0.965361770000000,  0.635811690000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.661650350000000,  0.437490460000000,  0.943362200000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.514667510000000,  0.260040160000000,  0.611417930000000 ]    mass: 1.007940    reduced_to: 40  - symbol: C  # 41    coordinates: [  0.485412790000000,  0.251996730000000,  0.841477430000000 ]    mass: 12.010700    reduced_to: 41  - symbol: C  # 42    coordinates: [  0.514587210000000,  0.751996730000000,  0.658522570000000 ]    mass: 12.010700    reduced_to: 42  - symbol: C  # 43    coordinates: [  0.985412790000000,  0.751996730000000,  0.158522570000000 ]    mass: 12.010700    reduced_to: 43  - symbol: C  # 44    coordinates: [  0.485412790000000,  0.248003270000000,  0.341477430000000 ]    mass: 12.010700    reduced_to: 44  - symbol: C  # 45    coordinates: [  0.985412790000000,  0.748003270000000,  0.658522570000000 ]    mass: 12.010700    reduced_to: 45  - symbol: C  # 46    coordinates: [  0.014587210000000,  0.251996730000000,  0.341477430000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 47    coordinates: [  0.014587210000000,  0.248003270000000,  0.841477430000000 ]    mass: 12.010700    reduced_to: 47  - symbol: C  # 48    coordinates: [  0.514587210000000,  0.748003270000000,  0.158522570000000 ]    mass: 12.010700    reduced_to: 48  - symbol: N  # 49    coordinates: [  0.743067110000000,  0.991705050000000,  0.910283640000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.743067110000000,  0.508294950000000,  0.410283640000000 ]    mass: 14.006700    reduced_to: 50  - symbol: N  # 51    coordinates: [  0.243067110000000,  0.491705050000000,  0.089716360000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 52    coordinates: [  0.756932890000000,  0.991705050000000,  0.410283640000000 ]    mass: 14.006700    reduced_to: 52  - symbol: N  # 53    coordinates: [  0.243067110000000,  0.008294950000000,  0.589716360000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.256932890000000,  0.491705050000000,  0.589716360000000 ]    mass: 14.006700    reduced_to: 54  - symbol: N  # 55    coordinates: [  0.756932890000000,  0.508294950000000,  0.910283640000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.256932890000000,  0.008294950000000,  0.089716360000000 ]    mass: 14.006700    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.971647260000000,  0.315111860000000,  0.213912430000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.485430110000000,  0.810151330000000,  0.530193810000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.528352740000000,  0.184888140000000,  0.213912430000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.921963540000000,  0.859847610000000,  0.666705850000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.421963540000000,  0.359847610000000,  0.333294150000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.028352740000000,  0.684888140000000,  0.786087570000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.578036460000000,  0.640152390000000,  0.666705850000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.014569890000000,  0.810151330000000,  0.030193810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.078036460000000,  0.359847610000000,  0.833294150000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.421963540000000,  0.140152390000000,  0.833294150000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.971647260000000,  0.184888140000000,  0.713912430000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.514569890000000,  0.310151330000000,  0.969806190000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.028352740000000,  0.815111860000000,  0.286087570000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.921963540000000,  0.640152390000000,  0.166705850000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.471647260000000,  0.815111860000000,  0.786087570000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.578036460000000,  0.859847610000000,  0.166705850000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.485430110000000,  0.689848670000000,  0.030193810000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.471647260000000,  0.684888140000000,  0.286087570000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.985430110000000,  0.189848670000000,  0.969806190000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.985430110000000,  0.310151330000000,  0.469806190000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.514569890000000,  0.189848670000000,  0.469806190000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.078036460000000,  0.140152390000000,  0.333294150000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.528352740000000,  0.315111860000000,  0.713912430000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.014569890000000,  0.689848670000000,  0.530193810000000 ]    mass: 15.999400    reduced_to: 80supercell:  lattice:  - [     7.144848960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.667987070000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.596114030000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.624316980000000,  0.465361770000000,  0.364188310000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.875683020000000,  0.465361770000000,  0.864188310000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.661650350000000,  0.062509540000000,  0.443362200000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.014667510000000,  0.760040160000000,  0.388582070000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.624316980000000,  0.034638230000000,  0.864188310000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.700419010000000,  0.936738700000000,  0.004788720000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.014667510000000,  0.739959840000000,  0.888582070000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.307246610000000,  0.065181080000000,  0.673874200000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.807246610000000,  0.565181080000000,  0.326125800000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.692753390000000,  0.565181080000000,  0.826125800000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.161650350000000,  0.937490460000000,  0.056637800000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.124316980000000,  0.534638230000000,  0.135811690000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.700419010000000,  0.563261300000000,  0.504788720000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.307246610000000,  0.434818920000000,  0.173874200000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.807246610000000,  0.934818920000000,  0.826125800000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.192753390000000,  0.434818920000000,  0.673874200000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.838349650000000,  0.062509540000000,  0.943362200000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.200419010000000,  0.063261300000000,  0.495211280000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.875683020000000,  0.034638230000000,  0.364188310000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.200419010000000,  0.436738700000000,  0.995211280000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.799580990000000,  0.936738700000000,  0.504788720000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.338349650000000,  0.562509540000000,  0.056637800000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.985332490000000,  0.239959840000000,  0.611417930000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.192753390000000,  0.065181080000000,  0.173874200000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.692753390000000,  0.934818920000000,  0.326125800000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.375683020000000,  0.534638230000000,  0.635811690000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.299580990000000,  0.063261300000000,  0.995211280000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.838349650000000,  0.437490460000000,  0.443362200000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.375683020000000,  0.965361770000000,  0.135811690000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.299580990000000,  0.436738700000000,  0.495211280000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.338349650000000,  0.937490460000000,  0.556637800000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.514667510000000,  0.239959840000000,  0.111417930000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.985332490000000,  0.260040160000000,  0.111417930000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.799580990000000,  0.563261300000000,  0.004788720000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.485332490000000,  0.760040160000000,  0.888582070000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.161650350000000,  0.562509540000000,  0.556637800000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.485332490000000,  0.739959840000000,  0.388582070000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.124316980000000,  0.965361770000000,  0.635811690000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.661650350000000,  0.437490460000000,  0.943362200000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.514667510000000,  0.260040160000000,  0.611417930000000 ]    mass: 1.007940    reduced_to: 40  - symbol: C  # 41    coordinates: [  0.485412790000000,  0.251996730000000,  0.841477430000000 ]    mass: 12.010700    reduced_to: 41  - symbol: C  # 42    coordinates: [  0.514587210000000,  0.751996730000000,  0.658522570000000 ]    mass: 12.010700    reduced_to: 42  - symbol: C  # 43    coordinates: [  0.985412790000000,  0.751996730000000,  0.158522570000000 ]    mass: 12.010700    reduced_to: 43  - symbol: C  # 44    coordinates: [  0.485412790000000,  0.248003270000000,  0.341477430000000 ]    mass: 12.010700    reduced_to: 44  - symbol: C  # 45    coordinates: [  0.985412790000000,  0.748003270000000,  0.658522570000000 ]    mass: 12.010700    reduced_to: 45  - symbol: C  # 46    coordinates: [  0.014587210000000,  0.251996730000000,  0.341477430000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 47    coordinates: [  0.014587210000000,  0.248003270000000,  0.841477430000000 ]    mass: 12.010700    reduced_to: 47  - symbol: C  # 48    coordinates: [  0.514587210000000,  0.748003270000000,  0.158522570000000 ]    mass: 12.010700    reduced_to: 48  - symbol: N  # 49    coordinates: [  0.743067110000000,  0.991705050000000,  0.910283640000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.743067110000000,  0.508294950000000,  0.410283640000000 ]    mass: 14.006700    reduced_to: 50  - symbol: N  # 51    coordinates: [  0.243067110000000,  0.491705050000000,  0.089716360000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 52    coordinates: [  0.756932890000000,  0.991705050000000,  0.410283640000000 ]    mass: 14.006700    reduced_to: 52  - symbol: N  # 53    coordinates: [  0.243067110000000,  0.008294950000000,  0.589716360000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.256932890000000,  0.491705050000000,  0.589716360000000 ]    mass: 14.006700    reduced_to: 54  - symbol: N  # 55    coordinates: [  0.756932890000000,  0.508294950000000,  0.910283640000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.256932890000000,  0.008294950000000,  0.089716360000000 ]    mass: 14.006700    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.971647260000000,  0.315111860000000,  0.213912430000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.485430110000000,  0.810151330000000,  0.530193810000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.528352740000000,  0.184888140000000,  0.213912430000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.921963540000000,  0.859847610000000,  0.666705850000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.421963540000000,  0.359847610000000,  0.333294150000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.028352740000000,  0.684888140000000,  0.786087570000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.578036460000000,  0.640152390000000,  0.666705850000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.014569890000000,  0.810151330000000,  0.030193810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.078036460000000,  0.359847610000000,  0.833294150000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.421963540000000,  0.140152390000000,  0.833294150000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.971647260000000,  0.184888140000000,  0.713912430000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.514569890000000,  0.310151330000000,  0.969806190000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.028352740000000,  0.815111860000000,  0.286087570000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.921963540000000,  0.640152390000000,  0.166705850000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.471647260000000,  0.815111860000000,  0.786087570000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.578036460000000,  0.859847610000000,  0.166705850000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.485430110000000,  0.689848670000000,  0.030193810000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.471647260000000,  0.684888140000000,  0.286087570000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.985430110000000,  0.189848670000000,  0.969806190000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.985430110000000,  0.310151330000000,  0.469806190000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.514569890000000,  0.189848670000000,  0.469806190000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.078036460000000,  0.140152390000000,  0.333294150000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.528352740000000,  0.315111860000000,  0.713912430000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.014569890000000,  0.689848670000000,  0.530193810000000 ]    mass: 15.999400    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2504551600000000, -0.1034549200000000, -0.0979591700000000 ]  - [   0.0009385500000000, -0.0007420600000000, -0.0003968500000000 ]  - [  -0.0012792900000000,  0.0015010500000000, -0.0002577400000000 ]  - [   0.0000959500000000,  0.0002711400000000, -0.0007313900000000 ]  - [  -0.0008206900000000,  0.0007377300000000, -0.0004823800000000 ]  - [  -0.0001033700000000, -0.0000883600000000, -0.0004747600000000 ]  - [  -0.0001388100000000,  0.0001414800000000, -0.0005947700000000 ]  - [   0.0001682100000000,  0.0003883000000000,  0.0007503800000000 ]  - [   0.0098895700000000,  0.0045391400000000,  0.0015504500000000 ]  - 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