# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/198863b5-569b-47a0-89f3-7376aef44128/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 PH6SN3 / Pbca (61) / materials id 707324](https://mdr.nims.go.jp/datasets/73f59a06-4c5f-4995-8fc8-277ee883ed63)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.878786690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.457045669999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.463981490000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.332996390000000,  0.914305180000000,  0.343327480000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.832996390000000,  0.585694820000000,  0.656672520000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.667003610000000,  0.414305180000000,  0.156672520000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.167003610000000,  0.085694820000000,  0.843327480000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.667003610000000,  0.085694820000000,  0.656672520000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.167003610000000,  0.414305180000000,  0.343327480000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.332996390000000,  0.585694820000000,  0.843327480000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.832996390000000,  0.914305180000000,  0.156672520000000 ]    mass: 30.973762  - symbol: H  # 9    coordinates: [  0.510104990000000,  0.055723090000000,  0.252817650000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.010104990000000,  0.444276910000000,  0.747182350000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.489895010000000,  0.555723090000000,  0.247182350000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.989895010000000,  0.944276910000000,  0.752817650000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.489895010000000,  0.944276910000000,  0.747182350000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.989895010000000,  0.555723090000000,  0.252817650000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.510104990000000,  0.444276910000000,  0.752817650000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.010104990000000,  0.055723090000000,  0.247182350000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.348075540000000,  0.145366830000000,  0.288170380000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.848075540000000,  0.354633170000000,  0.711829620000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.651924460000000,  0.645366830000000,  0.211829620000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.151924460000000,  0.854633170000000,  0.788170380000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.651924460000000,  0.854633170000000,  0.711829620000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.151924460000000,  0.645366830000000,  0.288170380000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.348075540000000,  0.354633170000000,  0.788170380000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.848075540000000,  0.145366830000000,  0.211829620000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.508001410000000,  0.862580940000000,  0.499755380000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.008001410000000,  0.637419060000000,  0.500244620000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.491998590000000,  0.362580940000000,  0.000244620000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.991998590000000,  0.137419060000000,  0.999755380000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.491998590000000,  0.137419060000000,  0.500244620000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.991998590000000,  0.362580940000000,  0.499755380000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.508001410000000,  0.637419060000000,  0.999755380000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.008001410000000,  0.862580940000000,  0.000244620000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.444550010000000,  0.715607350000000,  0.422961270000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.944550010000000,  0.784392650000000,  0.577038730000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.555449990000000,  0.215607350000000,  0.077038730000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.055449990000000,  0.284392650000000,  0.922961270000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.555449990000000,  0.284392650000000,  0.577038730000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.055449990000000,  0.215607350000000,  0.422961270000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.444550010000000,  0.784392650000000,  0.922961270000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.944550010000000,  0.715607350000000,  0.077038730000000 ]    mass: 1.007940  - symbol: H  # 41    coordinates: [  0.386000950000000,  0.798604360000000,  0.156142010000000 ]    mass: 1.007940  - symbol: H  # 42    coordinates: [  0.886000950000000,  0.701395640000000,  0.843857990000000 ]    mass: 1.007940  - symbol: H  # 43    coordinates: [  0.613999050000000,  0.298604360000000,  0.343857990000000 ]    mass: 1.007940  - symbol: H  # 44    coordinates: [  0.113999050000000,  0.201395640000000,  0.656142010000000 ]    mass: 1.007940  - symbol: H  # 45    coordinates: [  0.613999050000000,  0.201395640000000,  0.843857990000000 ]    mass: 1.007940  - symbol: H  # 46    coordinates: [  0.113999050000000,  0.298604360000000,  0.156142010000000 ]    mass: 1.007940  - symbol: H  # 47    coordinates: [  0.386000950000000,  0.701395640000000,  0.656142010000000 ]    mass: 1.007940  - symbol: H  # 48    coordinates: [  0.886000950000000,  0.798604360000000,  0.343857990000000 ]    mass: 1.007940  - symbol: H  # 49    coordinates: [  0.198671490000000,  0.835324210000000,  0.169716020000000 ]    mass: 1.007940  - symbol: H  # 50    coordinates: [  0.698671490000000,  0.664675790000000,  0.830283980000000 ]    mass: 1.007940  - symbol: H  # 51    coordinates: [  0.801328510000000,  0.335324210000000,  0.330283980000000 ]    mass: 1.007940  - symbol: H  # 52    coordinates: [  0.301328510000000,  0.164675790000000,  0.669716020000000 ]    mass: 1.007940  - symbol: H  # 53    coordinates: [  0.801328510000000,  0.164675790000000,  0.830283980000000 ]    mass: 1.007940  - symbol: H  # 54    coordinates: [  0.301328510000000,  0.335324210000000,  0.169716020000000 ]    mass: 1.007940  - symbol: H  # 55    coordinates: [  0.198671490000000,  0.664675790000000,  0.669716020000000 ]    mass: 1.007940  - symbol: H  # 56    coordinates: [  0.698671490000000,  0.835324210000000,  0.330283980000000 ]    mass: 1.007940  - symbol: S  # 57    coordinates: [  0.141562890000000,  0.955762590000000,  0.430630390000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.641562890000000,  0.544237410000000,  0.569369610000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.858437110000000,  0.455762590000000,  0.069369610000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.358437110000000,  0.044237410000000,  0.930630390000000 ]    mass: 32.065000  - symbol: S  # 61    coordinates: [  0.858437110000000,  0.044237410000000,  0.569369610000000 ]    mass: 32.065000  - symbol: S  # 62    coordinates: [  0.358437110000000,  0.455762590000000,  0.430630390000000 ]    mass: 32.065000  - symbol: S  # 63    coordinates: [  0.141562890000000,  0.544237410000000,  0.930630390000000 ]    mass: 32.065000  - symbol: S  # 64    coordinates: [  0.641562890000000,  0.955762590000000,  0.069369610000000 ]    mass: 32.065000  - symbol: N  # 65    coordinates: [  0.421753540000000,  0.066779280000000,  0.317096320000000 ]    mass: 14.006700  - symbol: N  # 66    coordinates: [  0.921753540000000,  0.433220720000000,  0.682903680000000 ]    mass: 14.006700  - symbol: N  # 67    coordinates: [  0.578246460000000,  0.566779280000000,  0.182903680000000 ]    mass: 14.006700  - symbol: N  # 68    coordinates: [  0.078246460000000,  0.933220720000000,  0.817096320000000 ]    mass: 14.006700  - symbol: N  # 69    coordinates: [  0.578246460000000,  0.933220720000000,  0.682903680000000 ]    mass: 14.006700  - symbol: N  # 70    coordinates: [  0.078246460000000,  0.566779280000000,  0.317096320000000 ]    mass: 14.006700  - symbol: N  # 71    coordinates: [  0.421753540000000,  0.433220720000000,  0.817096320000000 ]    mass: 14.006700  - symbol: N  # 72    coordinates: [  0.921753540000000,  0.066779280000000,  0.182903680000000 ]    mass: 14.006700  - symbol: N  # 73    coordinates: [  0.468912630000000,  0.821938930000000,  0.413714100000000 ]    mass: 14.006700  - symbol: N  # 74    coordinates: [  0.968912630000000,  0.678061070000000,  0.586285900000000 ]    mass: 14.006700  - symbol: N  # 75    coordinates: [  0.531087370000000,  0.321938930000000,  0.086285900000000 ]    mass: 14.006700  - symbol: N  # 76    coordinates: [  0.031087370000000,  0.178061070000000,  0.913714100000000 ]    mass: 14.006700  - symbol: N  # 77    coordinates: [  0.531087370000000,  0.178061070000000,  0.586285900000000 ]    mass: 14.006700  - symbol: N  # 78    coordinates: [  0.031087370000000,  0.321938930000000,  0.413714100000000 ]    mass: 14.006700  - symbol: N  # 79    coordinates: [  0.468912630000000,  0.678061070000000,  0.913714100000000 ]    mass: 14.006700  - symbol: N  # 80    coordinates: [  0.968912630000000,  0.821938930000000,  0.086285900000000 ]    mass: 14.006700  - symbol: N  # 81    coordinates: [  0.296969680000000,  0.811513110000000,  0.217924130000000 ]    mass: 14.006700  - symbol: N  # 82    coordinates: [  0.796969680000000,  0.688486890000000,  0.782075870000000 ]    mass: 14.006700  - symbol: N  # 83    coordinates: [  0.703030320000000,  0.311513110000000,  0.282075870000000 ]    mass: 14.006700  - symbol: N  # 84    coordinates: [  0.203030320000000,  0.188486890000000,  0.717924130000000 ]    mass: 14.006700  - symbol: N  # 85    coordinates: [  0.703030320000000,  0.188486890000000,  0.782075870000000 ]    mass: 14.006700  - symbol: N  # 86    coordinates: [  0.203030320000000,  0.311513110000000,  0.217924130000000 ]    mass: 14.006700  - symbol: N  # 87    coordinates: [  0.296969680000000,  0.688486890000000,  0.717924130000000 ]    mass: 14.006700  - symbol: N  # 88    coordinates: [  0.796969680000000,  0.811513110000000,  0.282075870000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.112628001427974,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.105741267928127,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.095565918284131 ] # c*unit_cell:  lattice:  - [     8.878786690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.457045669999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.463981490000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.332996390000000,  0.914305180000000,  0.343327480000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.832996390000000,  0.585694820000000,  0.656672520000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.667003610000000,  0.414305180000000,  0.156672520000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.167003610000000,  0.085694820000000,  0.843327480000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.667003610000000,  0.085694820000000,  0.656672520000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.167003610000000,  0.414305180000000,  0.343327480000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.332996390000000,  0.585694820000000,  0.843327480000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.832996390000000,  0.914305180000000,  0.156672520000000 ]    mass: 30.973762    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.510104990000000,  0.055723090000000,  0.252817650000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.010104990000000,  0.444276910000000,  0.747182350000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.489895010000000,  0.555723090000000,  0.247182350000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.989895010000000,  0.944276910000000,  0.752817650000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.489895010000000,  0.944276910000000,  0.747182350000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.989895010000000,  0.555723090000000,  0.252817650000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.510104990000000,  0.444276910000000,  0.752817650000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.010104990000000,  0.055723090000000,  0.247182350000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.348075540000000,  0.145366830000000,  0.288170380000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.848075540000000,  0.354633170000000,  0.711829620000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.651924460000000,  0.645366830000000,  0.211829620000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.151924460000000,  0.854633170000000,  0.788170380000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.651924460000000,  0.854633170000000,  0.711829620000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.151924460000000,  0.645366830000000,  0.288170380000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.348075540000000,  0.354633170000000,  0.788170380000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.848075540000000,  0.145366830000000,  0.211829620000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.508001410000000,  0.862580940000000,  0.499755380000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.008001410000000,  0.637419060000000,  0.500244620000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.491998590000000,  0.362580940000000,  0.000244620000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.991998590000000,  0.137419060000000,  0.999755380000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.491998590000000,  0.137419060000000,  0.500244620000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.991998590000000,  0.362580940000000,  0.499755380000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.508001410000000,  0.637419060000000,  0.999755380000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.008001410000000,  0.862580940000000,  0.000244620000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.444550010000000,  0.715607350000000,  0.422961270000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.944550010000000,  0.784392650000000,  0.577038730000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.555449990000000,  0.215607350000000,  0.077038730000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.055449990000000,  0.284392650000000,  0.922961270000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.555449990000000,  0.284392650000000,  0.577038730000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.055449990000000,  0.215607350000000,  0.422961270000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.444550010000000,  0.784392650000000,  0.922961270000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.944550010000000,  0.715607350000000,  0.077038730000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.386000950000000,  0.798604360000000,  0.156142010000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.886000950000000,  0.701395640000000,  0.843857990000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 43    coordinates: [  0.613999050000000,  0.298604360000000,  0.343857990000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.113999050000000,  0.201395640000000,  0.656142010000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 45    coordinates: [  0.613999050000000,  0.201395640000000,  0.843857990000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.113999050000000,  0.298604360000000,  0.156142010000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 47    coordinates: [  0.386000950000000,  0.701395640000000,  0.656142010000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.886000950000000,  0.798604360000000,  0.343857990000000 ]    mass: 1.007940    reduced_to: 48  - symbol: H  # 49    coordinates: [  0.198671490000000,  0.835324210000000,  0.169716020000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.698671490000000,  0.664675790000000,  0.830283980000000 ]    mass: 1.007940    reduced_to: 50  - symbol: H  # 51    coordinates: [  0.801328510000000,  0.335324210000000,  0.330283980000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 52    coordinates: [  0.301328510000000,  0.164675790000000,  0.669716020000000 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 53    coordinates: [  0.801328510000000,  0.164675790000000,  0.830283980000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 54    coordinates: [  0.301328510000000,  0.335324210000000,  0.169716020000000 ]    mass: 1.007940    reduced_to: 54  - symbol: H  # 55    coordinates: [  0.198671490000000,  0.664675790000000,  0.669716020000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.698671490000000,  0.835324210000000,  0.330283980000000 ]    mass: 1.007940    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.141562890000000,  0.955762590000000,  0.430630390000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.641562890000000,  0.544237410000000,  0.569369610000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.858437110000000,  0.455762590000000,  0.069369610000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.358437110000000,  0.044237410000000,  0.930630390000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.858437110000000,  0.044237410000000,  0.569369610000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.358437110000000,  0.455762590000000,  0.430630390000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.141562890000000,  0.544237410000000,  0.930630390000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.641562890000000,  0.955762590000000,  0.069369610000000 ]    mass: 32.065000    reduced_to: 64  - symbol: N  # 65    coordinates: [  0.421753540000000,  0.066779280000000,  0.317096320000000 ]    mass: 14.006700    reduced_to: 65  - 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symbol: N  # 82    coordinates: [  0.796969680000000,  0.688486890000000,  0.782075870000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 83    coordinates: [  0.703030320000000,  0.311513110000000,  0.282075870000000 ]    mass: 14.006700    reduced_to: 83  - symbol: N  # 84    coordinates: [  0.203030320000000,  0.188486890000000,  0.717924130000000 ]    mass: 14.006700    reduced_to: 84  - symbol: N  # 85    coordinates: [  0.703030320000000,  0.188486890000000,  0.782075870000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 86    coordinates: [  0.203030320000000,  0.311513110000000,  0.217924130000000 ]    mass: 14.006700    reduced_to: 86  - symbol: N  # 87    coordinates: [  0.296969680000000,  0.688486890000000,  0.717924130000000 ]    mass: 14.006700    reduced_to: 87  - symbol: N  # 88    coordinates: [  0.796969680000000,  0.811513110000000,  0.282075870000000 ]    mass: 14.006700    reduced_to: 88supercell:  lattice:  - [     8.878786690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.457045669999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.463981490000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.332996390000000,  0.914305180000000,  0.343327480000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.832996390000000,  0.585694820000000,  0.656672520000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.667003610000000,  0.414305180000000,  0.156672520000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.167003610000000,  0.085694820000000,  0.843327480000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.667003610000000,  0.085694820000000,  0.656672520000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.167003610000000,  0.414305180000000,  0.343327480000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.332996390000000,  0.585694820000000,  0.843327480000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.832996390000000,  0.914305180000000,  0.156672520000000 ]    mass: 30.973762    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.510104990000000,  0.055723090000000,  0.252817650000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.010104990000000,  0.444276910000000,  0.747182350000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.489895010000000,  0.555723090000000,  0.247182350000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.989895010000000,  0.944276910000000,  0.752817650000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.489895010000000,  0.944276910000000,  0.747182350000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.989895010000000,  0.555723090000000,  0.252817650000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.510104990000000,  0.444276910000000,  0.752817650000000 ]    mass: 1.007940    reduced_to: 15  - 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symbol: H  # 40    coordinates: [  0.944550010000000,  0.715607350000000,  0.077038730000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.386000950000000,  0.798604360000000,  0.156142010000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.886000950000000,  0.701395640000000,  0.843857990000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 43    coordinates: [  0.613999050000000,  0.298604360000000,  0.343857990000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.113999050000000,  0.201395640000000,  0.656142010000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 45    coordinates: [  0.613999050000000,  0.201395640000000,  0.843857990000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.113999050000000,  0.298604360000000,  0.156142010000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 47    coordinates: [  0.386000950000000,  0.701395640000000,  0.656142010000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.886000950000000,  0.798604360000000,  0.343857990000000 ]    mass: 1.007940    reduced_to: 48  - symbol: H  # 49    coordinates: [  0.198671490000000,  0.835324210000000,  0.169716020000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.698671490000000,  0.664675790000000,  0.830283980000000 ]    mass: 1.007940    reduced_to: 50  - symbol: H  # 51    coordinates: [  0.801328510000000,  0.335324210000000,  0.330283980000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 52    coordinates: [  0.301328510000000,  0.164675790000000,  0.669716020000000 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 53    coordinates: [  0.801328510000000,  0.164675790000000,  0.830283980000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 54    coordinates: [  0.301328510000000,  0.335324210000000,  0.169716020000000 ]    mass: 1.007940    reduced_to: 54  - symbol: H  # 55    coordinates: [  0.198671490000000,  0.664675790000000,  0.669716020000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.698671490000000,  0.835324210000000,  0.330283980000000 ]    mass: 1.007940    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.141562890000000,  0.955762590000000,  0.430630390000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.641562890000000,  0.544237410000000,  0.569369610000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.858437110000000,  0.455762590000000,  0.069369610000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.358437110000000,  0.044237410000000,  0.930630390000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.858437110000000,  0.044237410000000,  0.569369610000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.358437110000000,  0.455762590000000,  0.430630390000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.141562890000000,  0.544237410000000,  0.930630390000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.641562890000000,  0.955762590000000,  0.069369610000000 ]    mass: 32.065000    reduced_to: 64  - symbol: N  # 65    coordinates: [  0.421753540000000,  0.066779280000000,  0.317096320000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 66    coordinates: [  0.921753540000000,  0.433220720000000,  0.682903680000000 ]    mass: 14.006700    reduced_to: 66  - symbol: N  # 67    coordinates: [  0.578246460000000,  0.566779280000000,  0.182903680000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 68    coordinates: [  0.078246460000000,  0.933220720000000,  0.817096320000000 ]    mass: 14.006700    reduced_to: 68  - symbol: N  # 69    coordinates: [  0.578246460000000,  0.933220720000000,  0.682903680000000 ]    mass: 14.006700    reduced_to: 69  - symbol: N  # 70    coordinates: [  0.078246460000000,  0.566779280000000,  0.317096320000000 ]    mass: 14.006700    reduced_to: 70  - symbol: N  # 71    coordinates: [  0.421753540000000,  0.433220720000000,  0.817096320000000 ]    mass: 14.006700    reduced_to: 71  - symbol: N  # 72    coordinates: [  0.921753540000000,  0.066779280000000,  0.182903680000000 ]    mass: 14.006700    reduced_to: 72  - symbol: N  # 73    coordinates: [  0.468912630000000,  0.821938930000000,  0.413714100000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 74    coordinates: [  0.968912630000000,  0.678061070000000,  0.586285900000000 ]    mass: 14.006700    reduced_to: 74  - symbol: N  # 75    coordinates: [  0.531087370000000,  0.321938930000000,  0.086285900000000 ]    mass: 14.006700    reduced_to: 75  - symbol: N  # 76    coordinates: [  0.031087370000000,  0.178061070000000,  0.913714100000000 ]    mass: 14.006700    reduced_to: 76  - symbol: N  # 77    coordinates: [  0.531087370000000,  0.178061070000000,  0.586285900000000 ]    mass: 14.006700    reduced_to: 77  - symbol: N  # 78    coordinates: [  0.031087370000000,  0.321938930000000,  0.413714100000000 ]    mass: 14.006700    reduced_to: 78  - symbol: N  # 79    coordinates: [  0.468912630000000,  0.678061070000000,  0.913714100000000 ]    mass: 14.006700    reduced_to: 79  - symbol: N  # 80    coordinates: [  0.968912630000000,  0.821938930000000,  0.086285900000000 ]    mass: 14.006700    reduced_to: 80  - symbol: N  # 81    coordinates: [  0.296969680000000,  0.811513110000000,  0.217924130000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 82    coordinates: [  0.796969680000000,  0.688486890000000,  0.782075870000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 83    coordinates: [  0.703030320000000,  0.311513110000000,  0.282075870000000 ]    mass: 14.006700    reduced_to: 83  - symbol: N  # 84    coordinates: [  0.203030320000000,  0.188486890000000,  0.717924130000000 ]    mass: 14.006700    reduced_to: 84  - symbol: N  # 85    coordinates: [  0.703030320000000,  0.188486890000000,  0.782075870000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 86    coordinates: [  0.203030320000000,  0.311513110000000,  0.217924130000000 ]    mass: 14.006700    reduced_to: 86  - symbol: N  # 87    coordinates: [  0.296969680000000,  0.688486890000000,  0.717924130000000 ]    mass: 14.006700    reduced_to: 87  - 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