# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2519b3c-096b-4c68-9265-5096ac3205a0/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 KH2N / P2_1/m (11) / materials id 24428](https://mdr.nims.go.jp/datasets/42085242-3ed5-48c9-b424-325c1de7733b)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.580095790000000,     0.000000000000000,    -0.093471780000000 ] # a  - [     0.000000000000000,     3.730908070000000,     0.000000000000000 ] # b  - [    -0.718248410000000,     0.000000000000000,     6.135536570000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.177346460000000,  0.463400490000000,  0.126740800000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.822653540000000,  0.963400490000000,  0.873259200000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.177346460000000,  0.036599510000000,  0.126740800000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.822653540000000,  0.536599510000000,  0.873259200000000 ]    mass: 1.007940  - symbol: N  # 5    coordinates: [  0.211001850000000,  0.250000000000000,  0.234476780000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.788998150000000,  0.750000000000000,  0.765523220000000 ]    mass: 14.006700  - symbol: K  # 7    coordinates: [  0.712876970000000,  0.750000000000000,  0.309800550000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.287123030000000,  0.250000000000000,  0.690199450000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.218858913191028,     0.000000000000000,     0.025620426937458 ] # a*  - [     0.000000000000000,     0.268031262426683,     0.000000000000000 ] # b*  - [     0.003334204262567,     0.000000000000000,     0.163375244442591 ] # c*unit_cell:  lattice:  - [     4.580095790000000,     0.000000000000000,    -0.093471780000000 ] # a  - [     0.000000000000000,     3.730908070000000,     0.000000000000000 ] # b  - [    -0.718248410000000,     0.000000000000000,     6.135536570000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.177346460000000,  0.463400490000000,  0.126740800000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.822653540000000,  0.963400490000000,  0.873259200000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.177346460000000,  0.036599510000000,  0.126740800000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.822653540000000,  0.536599510000000,  0.873259200000000 ]    mass: 1.007940    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.211001850000000,  0.250000000000000,  0.234476780000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.788998150000000,  0.750000000000000,  0.765523220000000 ]    mass: 14.006700    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.712876970000000,  0.750000000000000,  0.309800550000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.287123030000000,  0.250000000000000,  0.690199450000000 ]    mass: 39.098300    reduced_to: 8supercell:  lattice:  - [    13.740287369999999,     0.000000000000000,    -0.280415340000000 ] # a  - [     0.000000000000000,    11.192724210000000,     0.000000000000000 ] # b  - [    -1.436496820000000,     0.000000000000000,    12.271073140000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.059115486666667,  0.154466830000000,  0.063370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.392448820000000,  0.154466830000000,  0.063370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.725782153333333,  0.154466830000000,  0.063370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.059115486666667,  0.487800163333333,  0.063370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.392448820000000,  0.487800163333333,  0.063370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.725782153333333,  0.487800163333333,  0.063370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.059115486666667,  0.821133496666667,  0.063370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.392448820000000,  0.821133496666667,  0.063370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.725782153333333,  0.821133496666667,  0.063370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.059115486666667,  0.154466830000000,  0.563370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.392448820000000,  0.154466830000000,  0.563370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 12    coordinates: [  0.725782153333333,  0.154466830000000,  0.563370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 13    coordinates: [  0.059115486666667,  0.487800163333333,  0.563370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.392448820000000,  0.487800163333333,  0.563370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 15    coordinates: [  0.725782153333333,  0.487800163333333,  0.563370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 16    coordinates: [  0.059115486666667,  0.821133496666667,  0.563370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 17    coordinates: [  0.392448820000000,  0.821133496666667,  0.563370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.725782153333333,  0.821133496666667,  0.563370400000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 19    coordinates: [  0.274217846666667,  0.321133496666667,  0.436629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.607551180000000,  0.321133496666667,  0.436629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.940884513333333,  0.321133496666667,  0.436629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 22    coordinates: [  0.274217846666667,  0.654466830000000,  0.436629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 23    coordinates: [  0.607551180000000,  0.654466830000000,  0.436629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 24    coordinates: [  0.940884513333333,  0.654466830000000,  0.436629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 25    coordinates: [  0.274217846666667,  0.987800163333333,  0.436629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 26    coordinates: [  0.607551180000000,  0.987800163333333,  0.436629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 27    coordinates: [  0.940884513333333,  0.987800163333333,  0.436629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.274217846666667,  0.321133496666667,  0.936629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 29    coordinates: [  0.607551180000000,  0.321133496666667,  0.936629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 30    coordinates: [  0.940884513333333,  0.321133496666667,  0.936629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 31    coordinates: [  0.274217846666667,  0.654466830000000,  0.936629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.607551180000000,  0.654466830000000,  0.936629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 33    coordinates: [  0.940884513333333,  0.654466830000000,  0.936629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 34    coordinates: [  0.274217846666667,  0.987800163333333,  0.936629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 35    coordinates: [  0.607551180000000,  0.987800163333333,  0.936629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 36    coordinates: [  0.940884513333333,  0.987800163333333,  0.936629600000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 37    coordinates: [  0.059115486666667,  0.012199836666667,  0.063370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.392448820000000,  0.012199836666667,  0.063370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.725782153333333,  0.012199836666667,  0.063370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.059115486666667,  0.345533170000000,  0.063370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.392448820000000,  0.345533170000000,  0.063370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.725782153333333,  0.345533170000000,  0.063370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.059115486666667,  0.678866503333333,  0.063370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.392448820000000,  0.678866503333333,  0.063370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.725782153333333,  0.678866503333333,  0.063370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.059115486666667,  0.012199836666667,  0.563370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 47    coordinates: [  0.392448820000000,  0.012199836666667,  0.563370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 48    coordinates: [  0.725782153333333,  0.012199836666667,  0.563370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 49    coordinates: [  0.059115486666667,  0.345533170000000,  0.563370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 50    coordinates: [  0.392448820000000,  0.345533170000000,  0.563370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 51    coordinates: [  0.725782153333333,  0.345533170000000,  0.563370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 52    coordinates: [  0.059115486666667,  0.678866503333333,  0.563370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 53    coordinates: [  0.392448820000000,  0.678866503333333,  0.563370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 54    coordinates: [  0.725782153333333,  0.678866503333333,  0.563370400000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 55    coordinates: [  0.274217846666667,  0.178866503333333,  0.436629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.607551180000000,  0.178866503333333,  0.436629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 57    coordinates: [  0.940884513333333,  0.178866503333333,  0.436629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 58    coordinates: [  0.274217846666667,  0.512199836666667,  0.436629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 59    coordinates: [  0.607551180000000,  0.512199836666667,  0.436629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 60    coordinates: [  0.940884513333333,  0.512199836666667,  0.436629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 61    coordinates: [  0.274217846666667,  0.845533170000000,  0.436629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 62    coordinates: [  0.607551180000000,  0.845533170000000,  0.436629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 63    coordinates: [  0.940884513333333,  0.845533170000000,  0.436629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 64    coordinates: [  0.274217846666667,  0.178866503333333,  0.936629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 65    coordinates: [  0.607551180000000,  0.178866503333333,  0.936629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 66    coordinates: [  0.940884513333333,  0.178866503333333,  0.936629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 67    coordinates: [  0.274217846666667,  0.512199836666667,  0.936629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 68    coordinates: [  0.607551180000000,  0.512199836666667,  0.936629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 69    coordinates: [  0.940884513333333,  0.512199836666667,  0.936629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 70    coordinates: [  0.274217846666667,  0.845533170000000,  0.936629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 71    coordinates: [  0.607551180000000,  0.845533170000000,  0.936629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 72    coordinates: [  0.940884513333333,  0.845533170000000,  0.936629600000000 ]    mass: 1.007940    reduced_to: 55  - symbol: N  # 73    coordinates: [  0.070333950000000,  0.083333333333333,  0.117238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 74    coordinates: [  0.403667283333333,  0.083333333333333,  0.117238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 75    coordinates: [  0.737000616666667,  0.083333333333333,  0.117238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 76    coordinates: [  0.070333950000000,  0.416666666666667,  0.117238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 77    coordinates: [  0.403667283333333,  0.416666666666667,  0.117238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 78    coordinates: [  0.737000616666667,  0.416666666666667,  0.117238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 79    coordinates: [  0.070333950000000,  0.750000000000000,  0.117238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 80    coordinates: [  0.403667283333333,  0.750000000000000,  0.117238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 81    coordinates: [  0.737000616666667,  0.750000000000000,  0.117238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 82    coordinates: [  0.070333950000000,  0.083333333333333,  0.617238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 83    coordinates: [  0.403667283333333,  0.083333333333333,  0.617238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 84    coordinates: [  0.737000616666667,  0.083333333333333,  0.617238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 85    coordinates: [  0.070333950000000,  0.416666666666667,  0.617238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 86    coordinates: [  0.403667283333333,  0.416666666666667,  0.617238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 87    coordinates: [  0.737000616666667,  0.416666666666667,  0.617238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 88    coordinates: [  0.070333950000000,  0.750000000000000,  0.617238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 89    coordinates: [  0.403667283333333,  0.750000000000000,  0.617238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 90    coordinates: [  0.737000616666667,  0.750000000000000,  0.617238390000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 91    coordinates: [  0.262999383333333,  0.250000000000000,  0.382761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 92    coordinates: [  0.596332716666667,  0.250000000000000,  0.382761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 93    coordinates: [  0.929666050000000,  0.250000000000000,  0.382761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 94    coordinates: [  0.262999383333333,  0.583333333333333,  0.382761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 95    coordinates: [  0.596332716666667,  0.583333333333333,  0.382761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 96    coordinates: [  0.929666050000000,  0.583333333333333,  0.382761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 97    coordinates: [  0.262999383333333,  0.916666666666667,  0.382761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 98    coordinates: [  0.596332716666667,  0.916666666666667,  0.382761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 99    coordinates: [  0.929666050000000,  0.916666666666667,  0.382761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 100    coordinates: [  0.262999383333333,  0.250000000000000,  0.882761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 101    coordinates: [  0.596332716666667,  0.250000000000000,  0.882761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 102    coordinates: [  0.929666050000000,  0.250000000000000,  0.882761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 103    coordinates: [  0.262999383333333,  0.583333333333333,  0.882761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 104    coordinates: [  0.596332716666667,  0.583333333333333,  0.882761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 105    coordinates: [  0.929666050000000,  0.583333333333333,  0.882761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 106    coordinates: [  0.262999383333333,  0.916666666666667,  0.882761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 107    coordinates: [  0.596332716666667,  0.916666666666667,  0.882761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: N  # 108    coordinates: [  0.929666050000000,  0.916666666666667,  0.882761610000000 ]    mass: 14.006700    reduced_to: 91  - symbol: K  # 109    coordinates: [  0.237625656666667,  0.250000000000000,  0.154900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 110    coordinates: [  0.570958990000000,  0.250000000000000,  0.154900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 111    coordinates: [  0.904292323333333,  0.250000000000000,  0.154900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 112    coordinates: [  0.237625656666667,  0.583333333333333,  0.154900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 113    coordinates: [  0.570958990000000,  0.583333333333333,  0.154900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 114    coordinates: [  0.904292323333333,  0.583333333333333,  0.154900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 115    coordinates: [  0.237625656666667,  0.916666666666667,  0.154900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 116    coordinates: [  0.570958990000000,  0.916666666666667,  0.154900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 117    coordinates: [  0.904292323333333,  0.916666666666667,  0.154900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 118    coordinates: [  0.237625656666667,  0.250000000000000,  0.654900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 119    coordinates: [  0.570958990000000,  0.250000000000000,  0.654900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 120    coordinates: [  0.904292323333333,  0.250000000000000,  0.654900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 121    coordinates: [  0.237625656666667,  0.583333333333333,  0.654900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 122    coordinates: [  0.570958990000000,  0.583333333333333,  0.654900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 123    coordinates: [  0.904292323333333,  0.583333333333333,  0.654900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 124    coordinates: [  0.237625656666667,  0.916666666666667,  0.654900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 125    coordinates: [  0.570958990000000,  0.916666666666667,  0.654900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 126    coordinates: [  0.904292323333333,  0.916666666666667,  0.654900275000000 ]    mass: 39.098300    reduced_to: 109  - symbol: K  # 127    coordinates: [  0.095707676666667,  0.083333333333333,  0.345099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 128    coordinates: [  0.429041010000000,  0.083333333333333,  0.345099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 129    coordinates: [  0.762374343333333,  0.083333333333333,  0.345099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 130    coordinates: [  0.095707676666667,  0.416666666666667,  0.345099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 131    coordinates: [  0.429041010000000,  0.416666666666667,  0.345099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 132    coordinates: [  0.762374343333333,  0.416666666666667,  0.345099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 133    coordinates: [  0.095707676666667,  0.750000000000000,  0.345099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 134    coordinates: [  0.429041010000000,  0.750000000000000,  0.345099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 135    coordinates: [  0.762374343333333,  0.750000000000000,  0.345099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 136    coordinates: [  0.095707676666667,  0.083333333333333,  0.845099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 137    coordinates: [  0.429041010000000,  0.083333333333333,  0.845099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 138    coordinates: [  0.762374343333333,  0.083333333333333,  0.845099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 139    coordinates: [  0.095707676666667,  0.416666666666667,  0.845099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 140    coordinates: [  0.429041010000000,  0.416666666666667,  0.845099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 141    coordinates: [  0.762374343333333,  0.416666666666667,  0.845099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 142    coordinates: [  0.095707676666667,  0.750000000000000,  0.845099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 143    coordinates: [  0.429041010000000,  0.750000000000000,  0.845099725000000 ]    mass: 39.098300    reduced_to: 127  - symbol: K  # 144    coordinates: [  0.762374343333333,  0.750000000000000,  0.845099725000000 ]    mass: 39.098300    reduced_to: 127born_effective_charge:- # 1 (H)  - [  0.275832540000000,  0.003662620000000,  0.015371710000000 ]  - [  0.000124980000000, -0.006245740000000,  0.200155940000000 ]  - [  0.021035720000000,  0.177398800000000, -0.046367670000000 ]- # 2 (H)  - [  0.275832540000000, -0.003662620000000,  0.015371710000000 ]  - [ -0.000124980000000, -0.006245740000000, -0.200155940000000 ]  - [  0.021035720000000, -0.177398800000000, -0.046367670000000 ]- # 3 (H)  - [  0.275832540000000, -0.003662620000000,  0.015371710000000 ]  - [ -0.000124980000000, -0.006245740000000, -0.200155940000000 ]  - [  0.021035720000000, -0.177398800000000, -0.046367670000000 ]- # 4 (H)  - [  0.275832540000000,  0.003662620000000,  0.015371710000000 ]  - [  0.000124980000000, -0.006245740000000,  0.200155940000000 ]  - [  0.021035720000000,  0.177398800000000, -0.046367670000000 ]- # 5 (N)  - [ -1.639902190000000,  0.000000000000000, -0.011715180000000 ]  - [  0.000000000000000, -1.052953320000000,  0.000000000000000 ]  - [ -0.026646530000000,  0.000000000000000, -1.053011340000000 ]- # 6 (N)  - [ -1.639902190000000,  0.000000000000000, -0.011715180000000 ]  - [  0.000000000000000, -1.052953320000000,  0.000000000000000 ]  - [ -0.026646530000000,  0.000000000000000, -1.053011340000000 ]- # 7 (K)  - [  1.088237130000000,  0.000000000000000, -0.019028240000000 ]  - [  0.000000000000000,  1.065444790000000,  0.000000000000000 ]  - [ -0.015424900000000,  0.000000000000000,  1.145746690000000 ]- # 8 (K)  - [  1.088237130000000,  0.000000000000000, -0.019028240000000 ]  - [  0.000000000000000,  1.065444790000000,  0.000000000000000 ]  - [ -0.015424900000000,  0.000000000000000,  1.145746690000000 ]dielectric_constant:  - [  3.203484850000000,  0.000000000000000,  0.012990840000000 ]  - [  0.000000000000000,  2.501434340000000,  0.000000000000000 ]  - [  0.012990730000000,  0.000000000000000,  2.707747660000000 ]displacements:- atom:    1  displacement:    [   0.0099979181651591,  0.0000000000000000, -0.0002040401009150 ]  forces:  - [  -0.0108809800000000,  0.0144407600000000, -0.0122598800000000 ]  - [  -0.0006060300000000, -0.0000804800000000,  0.0007226000000000 ]  - [  -0.0006030100000000, -0.0001843200000000,  0.0008826600000000 ]  - [  -0.0005325700000000, -0.0002183500000000,  0.0007332000000000 ]  - [  -0.0008993800000000, -0.0001473100000000,  0.0008428800000000 ]  - [  -0.0009037400000000, -0.0001228800000000,  0.0007751800000000 ]  - [  -0.0005340100000000, -0.0001837500000000,  0.0007075800000000 ]  - [  -0.0009023600000000, -0.0001538000000000,  0.0008466700000000 ]  - [  -0.0009002000000000, -0.0001293300000000,  0.0007980600000000 ]  - [  -0.0009025000000000, -0.0001386500000000,  0.0008564900000000 ]  - [  -0.0008249500000000, -0.0001404300000000,  0.0008177600000000 ]  - [  -0.0008251100000000, -0.0001322600000000,  0.0008070500000000 ]  - [  -0.0008369600000000, -0.0001405200000000,  0.0008039000000000 ]  - [  -0.0008565800000000, -0.0001350200000000,  0.0008273800000000 ]  - [  -0.0008604200000000, -0.0001334600000000,  0.0007814400000000 ]  - [  -0.0008367700000000, -0.0001384900000000,  0.0008122400000000 ]  - [  -0.0008602400000000, -0.0001440500000000,  0.0007957600000000 ]  - [  -0.0008569900000000, -0.0001236700000000,  0.0008099700000000 ]  - [   0.0008476900000000, -0.0001216800000000, -0.0008935500000000 ]  - [   0.0008708100000000, -0.0001430600000000, -0.0008074500000000 ]  - [   0.0008324400000000, -0.0001569700000000, -0.0007179100000000 ]  - [   0.0008566200000000, -0.0001382900000000, -0.0008278800000000 ]  - [   0.0008421200000000, -0.0001408400000000, -0.0008081500000000 ]  - [   0.0008535800000000, -0.0001439000000000, -0.0007938100000000 ]  - [   0.0008509700000000, -0.0001290100000000, -0.0007504000000000 ]  - [   0.0008709400000000, -0.0001413400000000, -0.0008062800000000 ]  - [   0.0008288400000000, -0.0001472700000000, -0.0008616900000000 ]  - [   0.0010075200000000, -0.0000143300000000, -0.0008103400000000 ]  - [   0.0009087700000000, -0.0001469500000000, -0.0008103400000000 ]  - [   0.0008553200000000, -0.0005639300000000, -0.0007205100000000 ]  - [   0.0008627200000000, -0.0001638400000000, -0.0007926300000000 ]  - [   0.0008354300000000, -0.0001349900000000, -0.0008141400000000 ]  - [   0.0008454300000000, -0.0000829200000000, -0.0008282900000000 ]  - [   0.0010107500000000, -0.0001720600000000, -0.0007331600000000 ]  - [   0.0009092500000000, -0.0001352600000000, -0.0008014900000000 ]  - [   0.0008537800000000,  0.0002562400000000, -0.0007069500000000 ]  - [  -0.0022233600000000,  0.0021994600000000,  0.0003363900000000 ]  - [  -0.0008844600000000,  0.0001301200000000,  0.0008644100000000 ]  - [  -0.0008882500000000,  0.0001404100000000,  0.0007663000000000 ]  - [  -0.0023800000000000,  0.0002031800000000,  0.0007414900000000 ]  - [  -0.0006994500000000,  0.0001202100000000,  0.0007594000000000 ]  - [  -0.0006971400000000,  0.0001521100000000,  0.0008648000000000 ]  - [  -0.0010329400000000,  0.0001734200000000,  0.0008076100000000 ]  - [  -0.0007945100000000,  0.0001283900000000,  0.0007685800000000 ]  - [  -0.0007914700000000,  0.0001492700000000,  0.0008447300000000 ]  - [  -0.0008235300000000,  0.0001375100000000,  0.0008537600000000 ]  - [  -0.0008664900000000,  0.0001423100000000,  0.0008210300000000 ]  - [  -0.0008675900000000,  0.0001279300000000,  0.0007810200000000 ]  - [  -0.0009031100000000,  0.0001427900000000,  0.0008039300000000 ]  - [  -0.0008239300000000,  0.0001333100000000,  0.0008149300000000 ]  - [  -0.0008237900000000,  0.0001362200000000,  0.0008091100000000 ]  - [  -0.0008497400000000,  0.0001374100000000,  0.0008135300000000 ]  - [  -0.0008503900000000,  0.0001431400000000,  0.0008048500000000 ]  - [  -0.0008501700000000,  0.0001249900000000,  0.0008092900000000 ]  - [   0.0008601200000000,  0.0001164800000000, -0.0009393100000000 ]  - [   0.0008621700000000,  0.0001431400000000, -0.0008080300000000 ]  - [   0.0008287800000000,  0.0001563500000000, -0.0006858700000000 ]  - [   0.0008385300000000,  0.0001448000000000, -0.0007938000000000 ]  - [   0.0008787200000000,  0.0001408700000000, -0.0008059800000000 ]  - [   0.0008354500000000,  0.0001377600000000, -0.0008246100000000 ]  - [   0.0008866600000000,  0.0001273900000000, -0.0007065600000000 ]  - [   0.0008429100000000,  0.0001411800000000, -0.0008077200000000 ]  - [   0.0008888200000000,  0.0001531700000000, -0.0009030200000000 ]  - [   0.0014237200000000, -0.0001124600000000, -0.0007821100000000 ]  - [   0.0009110500000000,  0.0001464100000000, -0.0008091600000000 ]  - [   0.0018562600000000,  0.0008364400000000,  0.0005402200000000 ]  - [   0.0008328200000000,  0.0001683000000000, -0.0007703300000000 ]  - [   0.0009052600000000,  0.0001349600000000, -0.0008043300000000 ]  - [   0.0007986800000000,  0.0000710200000000, -0.0009080700000000 ]  - [   0.0008134300000000,  0.0002110100000000, -0.0007793300000000 ]  - [   0.0008388000000000,  0.0001359800000000, -0.0008119500000000 ]  - [   0.0008592300000000, -0.0000270500000000, -0.0009161800000000 ]  - [   0.0056664400000000, -0.0159714400000000,  0.0127938700000000 ]  - [   0.0002920200000000,  0.0003197400000000, -0.0011460300000000 ]  - [   0.0002416300000000, -0.0003363600000000, -0.0008037800000000 ]  - [   0.0018190500000000, -0.0001281900000000, -0.0009051100000000 ]  - [   0.0004000000000000, -0.0002555800000000, -0.0009833700000000 ]  - [   0.0004132200000000,  0.0002667700000000, -0.0009953600000000 ]  - [   0.0005813300000000,  0.0000237500000000, -0.0008757900000000 ]  - [   0.0008918700000000, -0.0001529800000000, -0.0010459700000000 ]  - [   0.0008777200000000,  0.0001534400000000, -0.0009570600000000 ]  - [   0.0009031400000000, -0.0000392800000000, -0.0008978100000000 ]  - [   0.0006837900000000,  0.0000476300000000, -0.0009537300000000 ]  - [   0.0006894100000000, -0.0000651600000000, -0.0010612000000000 ]  - [   0.0009226200000000,  0.0000153500000000, -0.0009947000000000 ]  - [   0.0006793200000000, -0.0000443500000000, -0.0009694300000000 ]  - [   0.0006669200000000,  0.0000662400000000, -0.0010555100000000 ]  - [   0.0007816300000000,  0.0000189000000000, -0.0010108900000000 ]  - [   0.0007427900000000, -0.0000040100000000, -0.0009421100000000 ]  - [   0.0007507800000000,  0.0000017000000000, -0.0010169500000000 ]  - [  -0.0007506000000000,  0.0000617400000000,  0.0007423400000000 ]  - [  -0.0008742600000000,  0.0000021200000000,  0.0009676600000000 ]  - [  -0.0006858800000000, -0.0000519100000000,  0.0012029600000000 ]  - [  -0.0007423500000000, -0.0000602200000000,  0.0009782400000000 ]  - [  -0.0008115200000000, -0.0000002400000000,  0.0009691900000000 ]  - [  -0.0007194900000000,  0.0000582300000000,  0.0009866600000000 ]  - [  -0.0007395500000000, -0.0000784400000000,  0.0011593200000000 ]  - [  -0.0007805600000000, -0.0000017800000000,  0.0009726400000000 ]  - [  -0.0006516200000000,  0.0000792800000000,  0.0008147200000000 ]  - [  -0.0018105100000000, -0.0002208300000000,  0.0017442700000000 ]  - [  -0.0010919000000000,  0.0000024900000000,  0.0009825600000000 ]  - [  -0.0005545400000000, -0.0000380100000000, -0.0001421600000000 ]  - [  -0.0007075300000000, -0.0000490200000000,  0.0009712600000000 ]  - [  -0.0008957600000000,  0.0000194800000000,  0.0009845200000000 ]  - [  -0.0006543000000000,  0.0000863500000000,  0.0010952600000000 ]  - [  -0.0008781100000000,  0.0001730400000000,  0.0009487800000000 ]  - [  -0.0009110600000000, -0.0000197100000000,  0.0009783300000000 ]  - [  -0.0005513900000000, -0.0002073000000000,  0.0010940700000000 ]  - [   0.0023814600000000,  0.0013544300000000,  0.0028718800000000 ]  - [  -0.0000965800000000, -0.0000049200000000,  0.0005656800000000 ]  - [   0.0023129100000000, -0.0015095300000000, -0.0016825700000000 ]  - [  -0.0003136600000000,  0.0002043200000000,  0.0005801900000000 ]  - [  -0.0002230400000000,  0.0000071900000000,  0.0005564000000000 ]  - [  -0.0003439300000000, -0.0001752400000000,  0.0005140200000000 ]  - [   0.0004778900000000, -0.0011069800000000,  0.0011522000000000 ]  - [  -0.0002313300000000, -0.0000022300000000,  0.0005577300000000 ]  - [   0.0001189000000000,  0.0009299900000000, -0.0000151100000000 ]  - [  -0.0003424500000000,  0.0000243600000000,  0.0004002900000000 ]  - [  -0.0001903500000000, -0.0000006100000000,  0.0005766100000000 ]  - [  -0.0003699600000000,  0.0000416400000000,  0.0007736900000000 ]  - [  -0.0003236400000000,  0.0000291600000000,  0.0005250400000000 ]  - [  -0.0002392700000000, -0.0000018600000000,  0.0005645600000000 ]  - [  -0.0003271200000000, -0.0000668800000000,  0.0006122500000000 ]  - [  -0.0002877300000000, -0.0000539400000000,  0.0004669500000000 ]  - [  -0.0002418500000000,  0.0000025300000000,  0.0005629100000000 ]  - [  -0.0003592900000000,  0.0000313800000000,  0.0006447700000000 ]  - [   0.0003297000000000,  0.0000263000000000, -0.0007401000000000 ]  - [   0.0003133500000000, -0.0001149100000000, -0.0004970000000000 ]  - [   0.0002919000000000,  0.0001167500000000, -0.0006027000000000 ]  - [   0.0001099700000000, -0.0000001800000000, -0.0005317000000000 ]  - [   0.0004047500000000,  0.0000767800000000, -0.0004556700000000 ]  - [   0.0003711700000000, -0.0000782100000000, -0.0006253900000000 ]  - [   0.0004104300000000, -0.0000338100000000, -0.0005298700000000 ]  - [   0.0002650000000000,  0.0000450000000000, -0.0005813700000000 ]  - [   0.0002486300000000, -0.0000435900000000, -0.0005208700000000 ]  - [  -0.0004389100000000, -0.0005557100000000, -0.0020855100000000 ]  - [   0.0004809300000000, -0.0000871100000000, -0.0006078500000000 ]  - [   0.0006110000000000,  0.0001777900000000, -0.0003763600000000 ]  - [  -0.0000926100000000,  0.0001912800000000, -0.0007611200000000 ]  - [   0.0004567000000000,  0.0000998700000000, -0.0006007000000000 ]  - [   0.0005212800000000, -0.0001836800000000, -0.0004954500000000 ]  - [   0.0001849900000000, -0.0000315500000000, -0.0005508300000000 ]  - [   0.0003560300000000, -0.0000136600000000, -0.0005535600000000 ]  - [   0.0003507200000000,  0.0000129100000000, -0.0005661600000000 ]- atom:    1  displacement:    [  -0.0099979181651591,  0.0000000000000000,  0.0002040401009150 ]  forces:  - 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