# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0956ae93-a560-401b-a3f1-d38ae91d87b5/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 YF3 / Pnma (62) / materials id 2416](https://mdr.nims.go.jp/datasets/52925e3e-591c-46d3-92d7-c04fda551ac5)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.337360060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.832944390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.357225050000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.165161770000000,  0.436873990000000,  0.379111680000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.334838230000000,  0.563126010000000,  0.879111680000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.665161770000000,  0.063126010000000,  0.120888320000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.834838230000000,  0.936873990000000,  0.620888320000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.522591570000000,  0.250000000000000,  0.588318290000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.977408430000000,  0.750000000000000,  0.088318290000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.022591570000000,  0.250000000000000,  0.911681710000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.477408430000000,  0.750000000000000,  0.411681710000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.165161770000000,  0.063126010000000,  0.379111680000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.334838230000000,  0.936873990000000,  0.879111680000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.665161770000000,  0.436873990000000,  0.120888320000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.834838230000000,  0.563126010000000,  0.620888320000000 ]    mass: 18.998403  - symbol: Y  # 13    coordinates: [  0.630985490000000,  0.750000000000000,  0.938063580000000 ]    mass: 88.905850  - symbol: Y  # 14    coordinates: [  0.869014510000000,  0.250000000000000,  0.438063580000000 ]    mass: 88.905850  - symbol: Y  # 15    coordinates: [  0.130985490000000,  0.750000000000000,  0.561936420000000 ]    mass: 88.905850  - symbol: Y  # 16    coordinates: [  0.369014510000000,  0.250000000000000,  0.061936420000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.157794411321486,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.146349793430706,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.229503867375407 ] # c*unit_cell:  lattice:  - [     6.337360060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.832944390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.357225050000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.165161770000000,  0.436873990000000,  0.379111680000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.334838230000000,  0.563126010000000,  0.879111680000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.665161770000000,  0.063126010000000,  0.120888320000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.834838230000000,  0.936873990000000,  0.620888320000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.522591570000000,  0.250000000000000,  0.588318290000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.977408430000000,  0.750000000000000,  0.088318290000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.022591570000000,  0.250000000000000,  0.911681710000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.477408430000000,  0.750000000000000,  0.411681710000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.165161770000000,  0.063126010000000,  0.379111680000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.334838230000000,  0.936873990000000,  0.879111680000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.665161770000000,  0.436873990000000,  0.120888320000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.834838230000000,  0.563126010000000,  0.620888320000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Y  # 13    coordinates: [  0.630985490000000,  0.750000000000000,  0.938063580000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.869014510000000,  0.250000000000000,  0.438063580000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 15    coordinates: [  0.130985490000000,  0.750000000000000,  0.561936420000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.369014510000000,  0.250000000000000,  0.061936420000000 ]    mass: 88.905850    reduced_to: 16supercell:  lattice:  - [    12.674720120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.665888780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.714450100000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.082580885000000,  0.218436995000000,  0.189555840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.582580885000000,  0.218436995000000,  0.189555840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.082580885000000,  0.718436995000000,  0.189555840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.582580885000000,  0.718436995000000,  0.189555840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.082580885000000,  0.218436995000000,  0.689555840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.582580885000000,  0.218436995000000,  0.689555840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.082580885000000,  0.718436995000000,  0.689555840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.582580885000000,  0.718436995000000,  0.689555840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.167419115000000,  0.281563005000000,  0.439555840000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.667419115000000,  0.281563005000000,  0.439555840000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.167419115000000,  0.781563005000000,  0.439555840000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.667419115000000,  0.781563005000000,  0.439555840000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.167419115000000,  0.281563005000000,  0.939555840000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.667419115000000,  0.281563005000000,  0.939555840000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.167419115000000,  0.781563005000000,  0.939555840000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.667419115000000,  0.781563005000000,  0.939555840000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.332580885000000,  0.031563005000000,  0.060444160000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.832580885000000,  0.031563005000000,  0.060444160000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.332580885000000,  0.531563005000000,  0.060444160000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.832580885000000,  0.531563005000000,  0.060444160000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.332580885000000,  0.031563005000000,  0.560444160000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 22    coordinates: [  0.832580885000000,  0.031563005000000,  0.560444160000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 23    coordinates: [  0.332580885000000,  0.531563005000000,  0.560444160000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.832580885000000,  0.531563005000000,  0.560444160000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 25    coordinates: [  0.417419115000000,  0.468436995000000,  0.310444160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.917419115000000,  0.468436995000000,  0.310444160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.417419115000000,  0.968436995000000,  0.310444160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.917419115000000,  0.968436995000000,  0.310444160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.417419115000000,  0.468436995000000,  0.810444160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.917419115000000,  0.468436995000000,  0.810444160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.417419115000000,  0.968436995000000,  0.810444160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.917419115000000,  0.968436995000000,  0.810444160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.261295785000000,  0.125000000000000,  0.294159145000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.761295785000000,  0.125000000000000,  0.294159145000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.261295785000000,  0.625000000000000,  0.294159145000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.761295785000000,  0.625000000000000,  0.294159145000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.261295785000000,  0.125000000000000,  0.794159145000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 38    coordinates: [  0.761295785000000,  0.125000000000000,  0.794159145000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 39    coordinates: [  0.261295785000000,  0.625000000000000,  0.794159145000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 40    coordinates: [  0.761295785000000,  0.625000000000000,  0.794159145000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 41    coordinates: [  0.488704215000000,  0.375000000000000,  0.044159145000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.988704215000000,  0.375000000000000,  0.044159145000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.488704215000000,  0.875000000000000,  0.044159145000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.988704215000000,  0.875000000000000,  0.044159145000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.488704215000000,  0.375000000000000,  0.544159145000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 46    coordinates: [  0.988704215000000,  0.375000000000000,  0.544159145000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 47    coordinates: [  0.488704215000000,  0.875000000000000,  0.544159145000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 48    coordinates: [  0.988704215000000,  0.875000000000000,  0.544159145000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 49    coordinates: [  0.011295785000000,  0.125000000000000,  0.455840855000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.511295785000000,  0.125000000000000,  0.455840855000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.011295785000000,  0.625000000000000,  0.455840855000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.511295785000000,  0.625000000000000,  0.455840855000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.011295785000000,  0.125000000000000,  0.955840855000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.511295785000000,  0.125000000000000,  0.955840855000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.011295785000000,  0.625000000000000,  0.955840855000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.511295785000000,  0.625000000000000,  0.955840855000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.238704215000000,  0.375000000000000,  0.205840855000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.738704215000000,  0.375000000000000,  0.205840855000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.238704215000000,  0.875000000000000,  0.205840855000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 60    coordinates: [  0.738704215000000,  0.875000000000000,  0.205840855000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 61    coordinates: [  0.238704215000000,  0.375000000000000,  0.705840855000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 62    coordinates: [  0.738704215000000,  0.375000000000000,  0.705840855000000 ]    mass: 18.998403    reduced_to: 57  - 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symbol: F  # 71    coordinates: [  0.082580885000000,  0.531563005000000,  0.689555840000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 72    coordinates: [  0.582580885000000,  0.531563005000000,  0.689555840000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 73    coordinates: [  0.167419115000000,  0.468436995000000,  0.439555840000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.667419115000000,  0.468436995000000,  0.439555840000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.167419115000000,  0.968436995000000,  0.439555840000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.667419115000000,  0.968436995000000,  0.439555840000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.167419115000000,  0.468436995000000,  0.939555840000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 78    coordinates: [  0.667419115000000,  0.468436995000000,  0.939555840000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 79    coordinates: [  0.167419115000000,  0.968436995000000,  0.939555840000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 80    coordinates: [  0.667419115000000,  0.968436995000000,  0.939555840000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 81    coordinates: [  0.332580885000000,  0.218436995000000,  0.060444160000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 82    coordinates: [  0.832580885000000,  0.218436995000000,  0.060444160000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 83    coordinates: [  0.332580885000000,  0.718436995000000,  0.060444160000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 84    coordinates: [  0.832580885000000,  0.718436995000000,  0.060444160000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 85    coordinates: [  0.332580885000000,  0.218436995000000,  0.560444160000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 86    coordinates: [  0.832580885000000,  0.218436995000000,  0.560444160000000 ]    mass: 18.998403    reduced_to: 81  - 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symbol: F  # 95    coordinates: [  0.417419115000000,  0.781563005000000,  0.810444160000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 96    coordinates: [  0.917419115000000,  0.781563005000000,  0.810444160000000 ]    mass: 18.998403    reduced_to: 89  - symbol: Y  # 97    coordinates: [  0.315492745000000,  0.375000000000000,  0.469031790000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 98    coordinates: [  0.815492745000000,  0.375000000000000,  0.469031790000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 99    coordinates: [  0.315492745000000,  0.875000000000000,  0.469031790000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 100    coordinates: [  0.815492745000000,  0.875000000000000,  0.469031790000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 101    coordinates: [  0.315492745000000,  0.375000000000000,  0.969031790000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 102    coordinates: [  0.815492745000000,  0.375000000000000,  0.969031790000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 103    coordinates: [  0.315492745000000,  0.875000000000000,  0.969031790000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 104    coordinates: [  0.815492745000000,  0.875000000000000,  0.969031790000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 105    coordinates: [  0.434507255000000,  0.125000000000000,  0.219031790000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 106    coordinates: [  0.934507255000000,  0.125000000000000,  0.219031790000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 107    coordinates: [  0.434507255000000,  0.625000000000000,  0.219031790000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 108    coordinates: [  0.934507255000000,  0.625000000000000,  0.219031790000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 109    coordinates: [  0.434507255000000,  0.125000000000000,  0.719031790000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 110    coordinates: [  0.934507255000000,  0.125000000000000,  0.719031790000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 111    coordinates: [  0.434507255000000,  0.625000000000000,  0.719031790000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 112    coordinates: [  0.934507255000000,  0.625000000000000,  0.719031790000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 113    coordinates: [  0.065492745000000,  0.375000000000000,  0.280968210000000 ]    mass: 88.905850    reduced_to: 113  - symbol: Y  # 114    coordinates: [  0.565492745000000,  0.375000000000000,  0.280968210000000 ]    mass: 88.905850    reduced_to: 113  - symbol: Y  # 115    coordinates: [  0.065492745000000,  0.875000000000000,  0.280968210000000 ]    mass: 88.905850    reduced_to: 113  - symbol: Y  # 116    coordinates: [  0.565492745000000,  0.875000000000000,  0.280968210000000 ]    mass: 88.905850    reduced_to: 113  - symbol: Y  # 117    coordinates: [  0.065492745000000,  0.375000000000000,  0.780968210000000 ]    mass: 88.905850    reduced_to: 113  - symbol: Y  # 118    coordinates: [  0.565492745000000,  0.375000000000000,  0.780968210000000 ]    mass: 88.905850    reduced_to: 113  - symbol: Y  # 119    coordinates: [  0.065492745000000,  0.875000000000000,  0.780968210000000 ]    mass: 88.905850    reduced_to: 113  - symbol: Y  # 120    coordinates: [  0.565492745000000,  0.875000000000000,  0.780968210000000 ]    mass: 88.905850    reduced_to: 113  - symbol: Y  # 121    coordinates: [  0.184507255000000,  0.125000000000000,  0.030968210000000 ]    mass: 88.905850    reduced_to: 121  - symbol: Y  # 122    coordinates: [  0.684507255000000,  0.125000000000000,  0.030968210000000 ]    mass: 88.905850    reduced_to: 121  - symbol: Y  # 123    coordinates: [  0.184507255000000,  0.625000000000000,  0.030968210000000 ]    mass: 88.905850    reduced_to: 121  - symbol: Y  # 124    coordinates: [  0.684507255000000,  0.625000000000000,  0.030968210000000 ]    mass: 88.905850    reduced_to: 121  - symbol: Y  # 125    coordinates: [  0.184507255000000,  0.125000000000000,  0.530968210000000 ]    mass: 88.905850    reduced_to: 121  - symbol: Y  # 126    coordinates: [  0.684507255000000,  0.125000000000000,  0.530968210000000 ]    mass: 88.905850    reduced_to: 121  - symbol: Y  # 127    coordinates: [  0.184507255000000,  0.625000000000000,  0.530968210000000 ]    mass: 88.905850    reduced_to: 121  - symbol: Y  # 128    coordinates: [  0.684507255000000,  0.625000000000000,  0.530968210000000 ]    mass: 88.905850    reduced_to: 121born_effective_charge:- # 1 (F)  - [ -1.263877100000000, -0.022099830000000,  0.244180650000000 ]  - [ -0.017801270000000, -1.557983970000000, -0.327151490000000 ]  - [  0.273035120000000, -0.332217620000000, -1.009008200000000 ]- # 2 (F)  - [ -1.263877100000000, -0.022099830000000, -0.244180650000000 ]  - [ -0.017801270000000, -1.557983970000000,  0.327151490000000 ]  - [ -0.273035120000000,  0.332217620000000, -1.009008200000000 ]- # 3 (F)  - [ -1.263877100000000,  0.022099830000000, -0.244180650000000 ]  - [  0.017801270000000, -1.557983970000000, -0.327151490000000 ]  - [ -0.273035120000000, -0.332217620000000, -1.009008200000000 ]- # 4 (F)  - [ -1.263877100000000,  0.022099830000000,  0.244180650000000 ]  - [  0.017801270000000, -1.557983970000000,  0.327151490000000 ]  - [  0.273035120000000,  0.332217620000000, -1.009008200000000 ]- # 5 (F)  - [ -1.441629610000000,  0.000000000000000,  0.246705600000000 ]  - [  0.000000000000000, -0.731242960000000,  0.000000000000000 ]  - [  0.266168450000000,  0.000000000000000, -1.622439970000000 ]- # 6 (F)  - [ -1.441629610000000,  0.000000000000000, -0.246705600000000 ]  - [  0.000000000000000, -0.731242960000000,  0.000000000000000 ]  - [ -0.266168450000000,  0.000000000000000, -1.622439970000000 ]- # 7 (F)  - [ -1.441629610000000,  0.000000000000000, -0.246705600000000 ]  - [  0.000000000000000, -0.731242960000000,  0.000000000000000 ]  - [ -0.266168450000000,  0.000000000000000, -1.622439970000000 ]- # 8 (F)  - [ -1.441629610000000,  0.000000000000000,  0.246705600000000 ]  - [  0.000000000000000, -0.731242960000000,  0.000000000000000 ]  - [  0.266168450000000,  0.000000000000000, -1.622439970000000 ]- # 9 (F)  - [ -1.263877100000000,  0.022099830000000,  0.244180650000000 ]  - [  0.017801270000000, -1.557983970000000,  0.327151490000000 ]  - [  0.273035120000000,  0.332217620000000, -1.009008200000000 ]- # 10 (F)  - [ -1.263877100000000,  0.022099830000000, -0.244180650000000 ]  - [  0.017801270000000, -1.557983970000000, -0.327151490000000 ]  - [ -0.273035120000000, -0.332217620000000, -1.009008200000000 ]- # 11 (F)  - [ -1.263877100000000, -0.022099830000000, -0.244180650000000 ]  - [ -0.017801270000000, -1.557983970000000,  0.327151490000000 ]  - [ -0.273035120000000,  0.332217620000000, -1.009008200000000 ]- # 12 (F)  - [ -1.263877100000000, -0.022099830000000,  0.244180650000000 ]  - [ -0.017801270000000, -1.557983970000000, -0.327151490000000 ]  - [  0.273035120000000, -0.332217620000000, -1.009008200000000 ]- # 13 (Y)  - [  3.969383800000000,  0.000000000000000, -0.261869090000000 ]  - [  0.000000000000000,  3.847210890000000,  0.000000000000000 ]  - [ -0.133973770000000,  0.000000000000000,  3.640456380000000 ]- # 14 (Y)  - [  3.969383800000000,  0.000000000000000,  0.261869090000000 ]  - [  0.000000000000000,  3.847210890000000,  0.000000000000000 ]  - [  0.133973770000000,  0.000000000000000,  3.640456380000000 ]- # 15 (Y)  - [  3.969383800000000,  0.000000000000000,  0.261869090000000 ]  - [  0.000000000000000,  3.847210890000000,  0.000000000000000 ]  - [  0.133973770000000,  0.000000000000000,  3.640456380000000 ]- # 16 (Y)  - [  3.969383800000000,  0.000000000000000, -0.261869090000000 ]  - [  0.000000000000000,  3.847210890000000,  0.000000000000000 ]  - [ -0.133973770000000,  0.000000000000000,  3.640456380000000 ]dielectric_constant:  - [  2.811326690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.737933510000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.670665360000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0689968600000000,  0.0008019600000000,  0.0160474000000000 ]  - [   0.0016266900000000,  0.0002158300000000, -0.0002332500000000 ]  - [  -0.0001448200000000,  0.0001924200000000,  0.0000677200000000 ]  - [   0.0005225000000000,  0.0001792000000000, -0.0001046400000000 ]  - [  -0.0013804100000000, -0.0002616200000000, -0.0001534800000000 ]  - [   0.0011138100000000,  0.0001630300000000, -0.0002839200000000 ]  - [  -0.0000701200000000,  0.0001239500000000, -0.0000511100000000 ]  - [   0.0004998600000000,  0.0001670100000000, -0.0001242800000000 ]  - [   0.0005223200000000,  0.0030648500000000,  0.0064961000000000 ]  - [   0.0007337700000000, -0.0003708100000000, -0.0000444300000000 ]  - [  -0.0005465000000000, -0.0002207500000000, -0.0001359900000000 ]  - [   0.0001127200000000, -0.0000487900000000, -0.0000135600000000 ]  - [   0.0005309100000000,  0.0048702900000000, -0.0085217000000000 ]  - [   0.0007341400000000, -0.0004748800000000,  0.0003139000000000 ]  - [  -0.0005465100000000, -0.0004984100000000, -0.0000975900000000 ]  - [   0.0001128100000000, -0.0000607400000000,  0.0000098900000000 ]  - [   0.0022988300000000, -0.0020148500000000,  0.0002969300000000 ]  - [   0.0022852400000000,  0.0021664500000000,  0.0027240300000000 ]  - [   0.0003453200000000,  0.0005873100000000,  0.0001262400000000 ]  - [   0.0003502600000000, -0.0006331100000000,  0.0000382000000000 ]  - [   0.0004566300000000, -0.0007048400000000,  0.0001721800000000 ]  - [   0.0004598000000000,  0.0001808800000000, -0.0002262500000000 ]  - [   0.0002079000000000,  0.0002615100000000,  0.0001334500000000 ]  - [   0.0002126700000000, -0.0007661800000000, -0.0001412200000000 ]  - [   0.0004379900000000,  0.0005257000000000, -0.0000238700000000 ]  - [  -0.0010648000000000, -0.0006608500000000,  0.0001719100000000 ]  - [   0.0004407800000000, -0.0006162400000000,  0.0002666000000000 ]  - [  -0.0010751500000000,  0.0041796400000000, -0.0012124700000000 ]  - [   0.0003519800000000,  0.0005330700000000, -0.0002652500000000 ]  - [  -0.0006596800000000, -0.0001171100000000,  0.0004574300000000 ]  - [   0.0003538100000000, -0.0002342100000000, -0.0001153700000000 ]  - [  -0.0006602800000000,  0.0006918700000000,  0.0002601700000000 ]  - [   0.0074368700000000, -0.0045948900000000,  0.0048500300000000 ]  - [   0.0044777000000000, -0.0003074200000000, -0.0011514800000000 ]  - [  -0.0001238100000000,  0.0001041200000000,  0.0004642600000000 ]  - [   0.0001215700000000, -0.0000637700000000,  0.0003807800000000 ]  - [   0.0015335400000000,  0.0002041400000000, -0.0029731300000000 ]  - [   0.0003488200000000,  0.0000894000000000,  0.0006347200000000 ]  - [  -0.0000627800000000,  0.0000798200000000,  0.0003459600000000 ]  - [   0.0000709700000000, -0.0000471000000000,  0.0003815700000000 ]  - [   0.0010177300000000,  0.0001560900000000,  0.0005316300000000 ]  - [  -0.0001570000000000, -0.0037366100000000,  0.0029456100000000 ]  - [   0.0005689300000000, -0.0001316900000000,  0.0004758000000000 ]  - [  -0.0006325500000000,  0.0001478000000000,  0.0005448300000000 ]  - [   0.0007634800000000,  0.0000878800000000,  0.0005454100000000 ]  - [  -0.0012028800000000, -0.0004223000000000, -0.0005922300000000 ]  - [   0.0004007000000000, -0.0000850200000000,  0.0004720000000000 ]  - [  -0.0005128900000000,  0.0002114000000000, -0.0000168100000000 ]  - [  -0.0027559800000000,  0.0014030800000000, -0.0052215400000000 ]  - [   0.0011612800000000, -0.0000303000000000,  0.0000001300000000 ]  - [  -0.0003825800000000, -0.0000358800000000, -0.0005388900000000 ]  - [   0.0003203500000000,  0.0000246400000000, -0.0003128500000000 ]  - [  -0.0033882500000000,  0.0036194300000000,  0.0063817100000000 ]  - [   0.0013970000000000, -0.0000722100000000, -0.0003987000000000 ]  - [  -0.0003918500000000, -0.0000421300000000, -0.0003925400000000 ]  - [   0.0003337100000000,  0.0000304600000000, -0.0003443700000000 ]  - [   0.0017029100000000,  0.0040461600000000,  0.0004093400000000 ]  - [   0.0012131300000000, -0.0005043600000000, -0.0002943700000000 ]  - [  -0.0004494300000000, -0.0003030600000000, -0.0001033700000000 ]  - [   0.0005460000000000,  0.0002865500000000, -0.0004719100000000 ]  - [  -0.0001767700000000,  0.0005694900000000, -0.0007358600000000 ]  - [   0.0006690900000000, -0.0000961400000000, -0.0008234000000000 ]  - [  -0.0002005500000000, -0.0002107600000000, -0.0005670800000000 ]  - [   0.0003549700000000,  0.0001109100000000, -0.0005163500000000 ]  - [  -0.0057539000000000, -0.0006899100000000,  0.0014249000000000 ]  - [   0.0014562200000000, -0.0002174300000000, -0.0002469000000000 ]  - [  -0.0004065800000000, -0.0005673000000000,  0.0002928700000000 ]  - [   0.0006307700000000, -0.0001734400000000, -0.0001074100000000 ]  - [  -0.0010414500000000, -0.0000251200000000, -0.0000808400000000 ]  - [   0.0010180600000000, -0.0001780700000000, -0.0002599900000000 ]  - [  -0.0001798900000000, -0.0000223900000000, -0.0000907100000000 ]  - [   0.0005809300000000, -0.0001513000000000, -0.0001458400000000 ]  - [  -0.0013579200000000,  0.0004441400000000, -0.0004419300000000 ]  - [   0.0004650400000000, -0.0001754200000000,  0.0000323000000000 ]  - [  -0.0009392400000000, -0.0004248300000000, -0.0001165900000000 ]  - [   0.0003291400000000,  0.0005131700000000, -0.0000242500000000 ]  - [  -0.0009408600000000,  0.0009660300000000, -0.0001935900000000 ]  - [   0.0003309300000000, -0.0000579200000000,  0.0000487400000000 ]  - [  -0.0013501100000000, -0.0032376200000000, -0.0010935000000000 ]  - [   0.0004635300000000,  0.0005699900000000,  0.0002449400000000 ]  - [   0.0029818400000000,  0.0009291700000000, -0.0003582500000000 ]  - [   0.0029600200000000, -0.0008889400000000,  0.0021178900000000 ]  - [   0.0002460600000000,  0.0000214800000000,  0.0001206700000000 ]  - [   0.0002483400000000,  0.0002995500000000,  0.0000576800000000 ]  - [   0.0006592000000000,  0.0002019600000000,  0.0002696800000000 ]  - [   0.0006661500000000,  0.0004432900000000, -0.0007209800000000 ]  - [   0.0002215500000000,  0.0000866900000000,  0.0000638300000000 ]  - [   0.0002234200000000,  0.0003018900000000, -0.0000135000000000 ]  - [   0.0009059300000000,  0.0003898000000000,  0.0002652100000000 ]  - [   0.0150333800000000, -0.0110428100000000, -0.0108065900000000 ]  - [   0.0000098000000000, -0.0002514200000000,  0.0000246900000000 ]  - [  -0.0004444300000000,  0.0002089300000000,  0.0001268100000000 ]  - [   0.0007120300000000,  0.0000659800000000, -0.0003362500000000 ]  - [  -0.0008946800000000, -0.0005201400000000,  0.0005046700000000 ]  - [   0.0000690500000000, -0.0002894900000000, -0.0000791900000000 ]  - [  -0.0005181000000000, -0.0000701800000000,  0.0001701900000000 ]  - [  -0.0019677500000000, -0.0020589200000000, -0.0016720700000000 ]  - [  -0.0026597600000000,  0.0032207300000000,  0.0023020200000000 ]  - [  -0.0003698000000000,  0.0010617200000000, -0.0005301700000000 ]  - [  -0.0010954600000000, -0.0014028300000000,  0.0004141800000000 ]  - [  -0.0032108300000000, -0.0034952200000000,  0.0015221100000000 ]  - [  -0.0018145800000000,  0.0022642100000000, -0.0020154700000000 ]  - [  -0.0010221300000000,  0.0020388600000000, -0.0000995800000000 ]  - [  -0.0005311600000000, -0.0017569500000000, -0.0010156500000000 ]  - [  -0.0053997800000000,  0.0007123600000000, -0.0009932100000000 ]  - [   0.0222278800000000,  0.0066621000000000, -0.0041596000000000 ]  - [  -0.0004027100000000, -0.0003884500000000, -0.0005282500000000 ]  - [   0.0009402000000000,  0.0004744500000000, -0.0004346600000000 ]  - [  -0.0025134300000000,  0.0003984500000000,  0.0000269400000000 ]  - [   0.0016609100000000, -0.0002229200000000, -0.0002063100000000 ]  - [  -0.0002702300000000, -0.0002629100000000, -0.0003351800000000 ]  - [   0.0010343400000000,  0.0002344500000000, -0.0002775000000000 ]  - [   0.0129238300000000, -0.0023409300000000, -0.0010695400000000 ]  - [  -0.0031877200000000, -0.0000497900000000,  0.0001174000000000 ]  - [   0.0021955900000000, -0.0004495200000000,  0.0001917600000000 ]  - [  -0.0020144300000000,  0.0000494100000000,  0.0002282100000000 ]  - [   0.0040287000000000, -0.0011947200000000,  0.0011845800000000 ]  - [  -0.0025486100000000, -0.0000395100000000,  0.0003413300000000 ]  - [   0.0016826800000000,  0.0002822000000000,  0.0010737500000000 ]  - [  -0.0017633500000000,  0.0000253300000000,  0.0003089100000000 ]  - [   0.0143918300000000, -0.0028298400000000, -0.0049700800000000 ]  - [  -0.0040526400000000, -0.0003556900000000, -0.0006959900000000 ]  - [   0.0013411400000000, -0.0004396200000000,  0.0001576600000000 ]  - [  -0.0004427100000000,  0.0001747100000000,  0.0003953700000000 ]  - [   0.0048337200000000,  0.0019506800000000, -0.0024936900000000 ]  - [  -0.0026254500000000, -0.0004075100000000,  0.0019266400000000 ]  - [   0.0010909200000000, -0.0002531800000000,  0.0003810200000000 ]  - [  -0.0004104900000000,  0.0002312000000000,  0.0005336500000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0707068000000000,  0.0006497600000000, -0.0162110100000000 ]  - [  -0.0011912100000000,  0.0001152100000000,  0.0001187500000000 ]  - [   0.0005809100000000,  0.0001240100000000, -0.0001843200000000 ]  - [  -0.0000870500000000,  0.0001419900000000, -0.0000118600000000 ]  - [   0.0018180100000000,  0.0005950500000000,  0.0000362900000000 ]  - [  -0.0006793100000000,  0.0001658800000000,  0.0001693200000000 ]  - [   0.0005070500000000,  0.0001952200000000, -0.0000664700000000 ]  - [  -0.0000644400000000,  0.0001546800000000,  0.0000079100000000 ]  - 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