# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e472a189-f1ca-4c0f-a352-d2e0285f9762/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 LiYF4 / C2/c (15) / materials id 556472](https://mdr.nims.go.jp/datasets/3cc59d65-c6df-4752-bc65-e80d63786ce0)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     3.641893000000000,    -5.328185960000000,    -0.013549510000000 ] # a  - [     3.641893000000000,     5.328185960000000,    -0.013549510000000 ] # b  - [    -3.627352559999999,     0.000000000000000,     3.657033980000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.624863310000000,  0.375136690000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.375136690000000,  0.624863310000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Y  # 3    coordinates: [  0.874973850000000,  0.125026150000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.125026150000000,  0.874973850000000,  0.750000000000000 ]    mass: 88.905850  - symbol: F  # 5    coordinates: [  0.262405850000000,  0.175142970000000,  0.303321830000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.128433680000000,  0.541104240000000,  0.365991230000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.175142970000000,  0.262405850000000,  0.803321830000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.458895760000000,  0.871566320000000,  0.134008770000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.737594150000000,  0.824857030000000,  0.696678170000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.824857030000000,  0.737594150000000,  0.196678170000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.541104240000000,  0.128433680000000,  0.865991230000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.871566320000000,  0.458895760000000,  0.634008770000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.137799755553160,    -0.093840568582558,     0.136681337610412 ] # a*  - [     0.137799755553160,     0.093840568582558,     0.136681337610412 ] # b*  - [     0.001021111193430,     0.000000000000000,     0.274458464370498 ] # c*unit_cell:  lattice:  - [     7.283786000000000,     0.000000000000000,    -0.027099020000000 ] # a  - [     0.000000000000000,    10.656371920000000,     0.000000000000000 ] # b  - [    -3.627352560000000,     0.000000000000000,     3.657033980000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.375136690000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.624863310000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.875136690000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.124863310000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Y  # 5    coordinates: [  0.500000000000000,  0.625026150000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.500000000000000,  0.374973850000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.125026150000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 8    coordinates: [  0.000000000000000,  0.874973850000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: F  # 9    coordinates: [  0.718774410000000,  0.456368560000000,  0.303321830000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.834768960000000,  0.706335280000000,  0.365991230000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.718774410000000,  0.543631440000000,  0.803321830000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.165231040000000,  0.706335280000000,  0.134008770000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.281225590000000,  0.543631440000000,  0.696678170000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.281225590000000,  0.456368560000000,  0.196678170000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.834768960000000,  0.293664720000000,  0.865991230000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.165231040000000,  0.293664720000000,  0.634008770000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.218774410000000,  0.956368560000000,  0.303321830000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 18    coordinates: [  0.334768960000000,  0.206335280000000,  0.365991230000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 19    coordinates: [  0.218774410000000,  0.043631440000000,  0.803321830000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 20    coordinates: [  0.665231040000000,  0.206335280000000,  0.134008770000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 21    coordinates: [  0.781225590000000,  0.043631440000000,  0.696678170000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 22    coordinates: [  0.781225590000000,  0.956368560000000,  0.196678170000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 23    coordinates: [  0.334768960000000,  0.793664720000000,  0.865991230000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 24    coordinates: [  0.665231040000000,  0.793664720000000,  0.634008770000000 ]    mass: 18.998403    reduced_to: 16supercell:  lattice:  - [    14.567572000000000,     0.000000000000000,    -0.054198040000000 ] # a  - [     0.000000000000000,    10.656371920000000,     0.000000000000000 ] # b  - [   -10.882057679999999,     0.000000000000000,    10.971101940000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.375136690000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.375136690000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.375136690000000,  0.583333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.375136690000000,  0.583333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.375136690000000,  0.916666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.375136690000000,  0.916666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.624863310000000,  0.083333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.624863310000000,  0.083333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.624863310000000,  0.416666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.624863310000000,  0.416666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.624863310000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.624863310000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 13    coordinates: [  0.250000000000000,  0.875136690000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.750000000000000,  0.875136690000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.250000000000000,  0.875136690000000,  0.583333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.750000000000000,  0.875136690000000,  0.583333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.250000000000000,  0.875136690000000,  0.916666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.750000000000000,  0.875136690000000,  0.916666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.250000000000000,  0.124863310000000,  0.083333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.750000000000000,  0.124863310000000,  0.083333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 21    coordinates: [  0.250000000000000,  0.124863310000000,  0.416666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 22    coordinates: [  0.750000000000000,  0.124863310000000,  0.416666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 23    coordinates: [  0.250000000000000,  0.124863310000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.750000000000000,  0.124863310000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Y  # 25    coordinates: [  0.250000000000000,  0.625026150000000,  0.083333333333333 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 26    coordinates: [  0.750000000000000,  0.625026150000000,  0.083333333333333 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 27    coordinates: [  0.250000000000000,  0.625026150000000,  0.416666666666667 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 28    coordinates: [  0.750000000000000,  0.625026150000000,  0.416666666666667 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 29    coordinates: [  0.250000000000000,  0.625026150000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 30    coordinates: [  0.750000000000000,  0.625026150000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 31    coordinates: [  0.250000000000000,  0.374973850000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 32    coordinates: [  0.750000000000000,  0.374973850000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 33    coordinates: [  0.250000000000000,  0.374973850000000,  0.583333333333333 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 34    coordinates: [  0.750000000000000,  0.374973850000000,  0.583333333333333 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 35    coordinates: [  0.250000000000000,  0.374973850000000,  0.916666666666667 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 36    coordinates: [  0.750000000000000,  0.374973850000000,  0.916666666666667 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 37    coordinates: [  0.000000000000000,  0.125026150000000,  0.083333333333333 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 38    coordinates: [  0.500000000000000,  0.125026150000000,  0.083333333333333 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 39    coordinates: [  0.000000000000000,  0.125026150000000,  0.416666666666667 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 40    coordinates: [  0.500000000000000,  0.125026150000000,  0.416666666666667 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 41    coordinates: [  0.000000000000000,  0.125026150000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 42    coordinates: [  0.500000000000000,  0.125026150000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 43    coordinates: [  0.000000000000000,  0.874973850000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 44    coordinates: [  0.500000000000000,  0.874973850000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 45    coordinates: [  0.000000000000000,  0.874973850000000,  0.583333333333333 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 46    coordinates: [  0.500000000000000,  0.874973850000000,  0.583333333333333 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 47    coordinates: [  0.000000000000000,  0.874973850000000,  0.916666666666667 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 48    coordinates: [  0.500000000000000,  0.874973850000000,  0.916666666666667 ]    mass: 88.905850    reduced_to: 31  - symbol: F  # 49    coordinates: [  0.359387205000000,  0.456368560000000,  0.101107276666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.859387205000000,  0.456368560000000,  0.101107276666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.359387205000000,  0.456368560000000,  0.434440610000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.859387205000000,  0.456368560000000,  0.434440610000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.359387205000000,  0.456368560000000,  0.767773943333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.859387205000000,  0.456368560000000,  0.767773943333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.417384480000000,  0.706335280000000,  0.121997076666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.917384480000000,  0.706335280000000,  0.121997076666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.417384480000000,  0.706335280000000,  0.455330410000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 58    coordinates: [  0.917384480000000,  0.706335280000000,  0.455330410000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 59    coordinates: [  0.417384480000000,  0.706335280000000,  0.788663743333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 60    coordinates: [  0.917384480000000,  0.706335280000000,  0.788663743333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 61    coordinates: [  0.359387205000000,  0.543631440000000,  0.267773943333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.859387205000000,  0.543631440000000,  0.267773943333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 63    coordinates: [  0.359387205000000,  0.543631440000000,  0.601107276666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 64    coordinates: [  0.859387205000000,  0.543631440000000,  0.601107276666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 65    coordinates: [  0.359387205000000,  0.543631440000000,  0.934440610000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 66    coordinates: [  0.859387205000000,  0.543631440000000,  0.934440610000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 67    coordinates: [  0.082615520000000,  0.706335280000000,  0.044669590000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 68    coordinates: [  0.582615520000000,  0.706335280000000,  0.044669590000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 69    coordinates: [  0.082615520000000,  0.706335280000000,  0.378002923333333 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 70    coordinates: [  0.582615520000000,  0.706335280000000,  0.378002923333333 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 71    coordinates: [  0.082615520000000,  0.706335280000000,  0.711336256666667 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 72    coordinates: [  0.582615520000000,  0.706335280000000,  0.711336256666667 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 73    coordinates: [  0.140612795000000,  0.543631440000000,  0.232226056666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.640612795000000,  0.543631440000000,  0.232226056666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.140612795000000,  0.543631440000000,  0.565559390000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.640612795000000,  0.543631440000000,  0.565559390000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.140612795000000,  0.543631440000000,  0.898892723333333 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 78    coordinates: [  0.640612795000000,  0.543631440000000,  0.898892723333333 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 79    coordinates: [  0.140612795000000,  0.456368560000000,  0.065559390000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 80    coordinates: [  0.640612795000000,  0.456368560000000,  0.065559390000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 81    coordinates: [  0.140612795000000,  0.456368560000000,  0.398892723333333 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 82    coordinates: [  0.640612795000000,  0.456368560000000,  0.398892723333333 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 83    coordinates: [  0.140612795000000,  0.456368560000000,  0.732226056666667 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 84    coordinates: [  0.640612795000000,  0.456368560000000,  0.732226056666667 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 85    coordinates: [  0.417384480000000,  0.293664720000000,  0.288663743333333 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 86    coordinates: [  0.917384480000000,  0.293664720000000,  0.288663743333333 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 87    coordinates: [  0.417384480000000,  0.293664720000000,  0.621997076666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 88    coordinates: [  0.917384480000000,  0.293664720000000,  0.621997076666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 89    coordinates: [  0.417384480000000,  0.293664720000000,  0.955330410000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 90    coordinates: [  0.917384480000000,  0.293664720000000,  0.955330410000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 91    coordinates: [  0.082615520000000,  0.293664720000000,  0.211336256666667 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 92    coordinates: [  0.582615520000000,  0.293664720000000,  0.211336256666667 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 93    coordinates: [  0.082615520000000,  0.293664720000000,  0.544669590000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 94    coordinates: [  0.582615520000000,  0.293664720000000,  0.544669590000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 95    coordinates: [  0.082615520000000,  0.293664720000000,  0.878002923333333 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 96    coordinates: [  0.582615520000000,  0.293664720000000,  0.878002923333333 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 97    coordinates: [  0.109387205000000,  0.956368560000000,  0.101107276666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 98    coordinates: [  0.609387205000000,  0.956368560000000,  0.101107276666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 99    coordinates: [  0.109387205000000,  0.956368560000000,  0.434440610000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 100    coordinates: [  0.609387205000000,  0.956368560000000,  0.434440610000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 101    coordinates: [  0.109387205000000,  0.956368560000000,  0.767773943333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 102    coordinates: [  0.609387205000000,  0.956368560000000,  0.767773943333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 103    coordinates: [  0.167384480000000,  0.206335280000000,  0.121997076666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 104    coordinates: [  0.667384480000000,  0.206335280000000,  0.121997076666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 105    coordinates: [  0.167384480000000,  0.206335280000000,  0.455330410000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 106    coordinates: [  0.667384480000000,  0.206335280000000,  0.455330410000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 107    coordinates: [  0.167384480000000,  0.206335280000000,  0.788663743333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 108    coordinates: [  0.667384480000000,  0.206335280000000,  0.788663743333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 109    coordinates: [  0.109387205000000,  0.043631440000000,  0.267773943333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 110    coordinates: [  0.609387205000000,  0.043631440000000,  0.267773943333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 111    coordinates: [  0.109387205000000,  0.043631440000000,  0.601107276666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 112    coordinates: [  0.609387205000000,  0.043631440000000,  0.601107276666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 113    coordinates: [  0.109387205000000,  0.043631440000000,  0.934440610000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 114    coordinates: [  0.609387205000000,  0.043631440000000,  0.934440610000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 115    coordinates: [  0.332615520000000,  0.206335280000000,  0.044669590000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 116    coordinates: [  0.832615520000000,  0.206335280000000,  0.044669590000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 117    coordinates: [  0.332615520000000,  0.206335280000000,  0.378002923333333 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 118    coordinates: [  0.832615520000000,  0.206335280000000,  0.378002923333333 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 119    coordinates: [  0.332615520000000,  0.206335280000000,  0.711336256666667 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 120    coordinates: [  0.832615520000000,  0.206335280000000,  0.711336256666667 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 121    coordinates: [  0.390612795000000,  0.043631440000000,  0.232226056666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 122    coordinates: [  0.890612795000000,  0.043631440000000,  0.232226056666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 123    coordinates: [  0.390612795000000,  0.043631440000000,  0.565559390000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 124    coordinates: [  0.890612795000000,  0.043631440000000,  0.565559390000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 125    coordinates: [  0.390612795000000,  0.043631440000000,  0.898892723333333 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 126    coordinates: [  0.890612795000000,  0.043631440000000,  0.898892723333333 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 127    coordinates: [  0.390612795000000,  0.956368560000000,  0.065559390000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 128    coordinates: [  0.890612795000000,  0.956368560000000,  0.065559390000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 129    coordinates: [  0.390612795000000,  0.956368560000000,  0.398892723333333 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 130    coordinates: [  0.890612795000000,  0.956368560000000,  0.398892723333333 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 131    coordinates: [  0.390612795000000,  0.956368560000000,  0.732226056666667 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 132    coordinates: [  0.890612795000000,  0.956368560000000,  0.732226056666667 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 133    coordinates: [  0.167384480000000,  0.793664720000000,  0.288663743333333 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 134    coordinates: [  0.667384480000000,  0.793664720000000,  0.288663743333333 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 135    coordinates: [  0.167384480000000,  0.793664720000000,  0.621997076666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 136    coordinates: [  0.667384480000000,  0.793664720000000,  0.621997076666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 137    coordinates: [  0.167384480000000,  0.793664720000000,  0.955330410000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 138    coordinates: [  0.667384480000000,  0.793664720000000,  0.955330410000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 139    coordinates: [  0.332615520000000,  0.793664720000000,  0.211336256666667 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 140    coordinates: [  0.832615520000000,  0.793664720000000,  0.211336256666667 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 141    coordinates: [  0.332615520000000,  0.793664720000000,  0.544669590000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 142    coordinates: [  0.832615520000000,  0.793664720000000,  0.544669590000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 143    coordinates: [  0.332615520000000,  0.793664720000000,  0.878002923333333 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 144    coordinates: [  0.832615520000000,  0.793664720000000,  0.878002923333333 ]    mass: 18.998403    reduced_to: 91born_effective_charge:- # 1 (Li)  - [  1.164696010000000,  0.000000000000000, -0.008158400000000 ]  - [ -0.000000000000000,  0.981839650000000,  0.000000000000000 ]  - [  0.008235800000000, -0.000000000000000,  1.164601410000000 ]- # 2 (Li)  - [  1.164696010000000,  0.000000000000000, -0.008158400000000 ]  - [ -0.000000000000000,  0.981839650000000,  0.000000000000000 ]  - [  0.008235800000000, -0.000000000000000,  1.164601410000000 ]- # 3 (Y)  - [  3.403838080000000, -0.000000000000000,  0.019179000000000 ]  - [  0.000000000000000,  3.887016150000000, -0.000000000000000 ]  - [ -0.017895320000000,  0.000000000000000,  3.404519790000001 ]- # 4 (Y)  - [  3.403838080000000, -0.000000000000000,  0.019179000000000 ]  - [  0.000000000000000,  3.887016150000001, -0.000000000000000 ]  - [ -0.017895320000000,  0.000000000000000,  3.404519790000001 ]- # 5 (F)  - [ -0.995823280000000,  0.370305010000000,  0.110454040000000 ]  - [  0.327831170000000, -1.217124380000000, -0.168230160000000 ]  - [  0.115620320000000, -0.168176880000000, -1.288671260000000 ]- # 6 (F)  - [ -1.288443760000000, -0.167776180000000, -0.115964340000000 ]  - [ -0.167841590000000, -1.217303530000000, -0.328373880000000 ]  - [ -0.110790560000000, -0.370843680000000, -0.995889350000000 ]- # 7 (F)  - [ -0.995823280000000, -0.370305010000000,  0.110454040000000 ]  - [ -0.327831170000000, -1.217124380000000,  0.168230160000000 ]  - [  0.115620320000000,  0.168176880000000, -1.288671260000000 ]- # 8 (F)  - [ -1.288443760000000,  0.167776180000000, -0.115964340000000 ]  - [  0.167841590000000, -1.217303530000000,  0.328373880000000 ]  - [ -0.110790560000000,  0.370843680000000, -0.995889350000000 ]- # 9 (F)  - [ -0.995823280000000,  0.370305010000000,  0.110454040000000 ]  - [  0.327831170000000, -1.217124380000000, -0.168230160000000 ]  - [  0.115620320000000, -0.168176880000000, -1.288671260000000 ]- # 10 (F)  - [ -0.995823280000000, -0.370305010000000,  0.110454040000000 ]  - [ -0.327831170000000, -1.217124380000000,  0.168230160000000 ]  - [  0.115620320000000,  0.168176880000000, -1.288671260000000 ]- # 11 (F)  - [ -1.288443760000000,  0.167776180000000, -0.115964340000000 ]  - [  0.167841590000000, -1.217303530000000,  0.328373880000000 ]  - [ -0.110790560000000,  0.370843680000000, -0.995889350000000 ]- # 12 (F)  - [ -1.288443760000000, -0.167776180000000, -0.115964340000000 ]  - [ -0.167841590000000, -1.217303530000000, -0.328373880000000 ]  - [ -0.110790560000000, -0.370843680000000, -0.995889350000000 ]dielectric_constant:  - [  2.330970620000000,  0.000000000000000,  0.000196220000000 ]  - [  0.000000000000000,  2.434524040000000,  0.000000000000000 ]  - [  0.000196370000000,  0.000000000000000,  2.331044010000000 ]displacements:- atom:    1  displacement:    [   0.0099999307916793,  0.0000000000000000, -0.0000372043226589 ]  forces:  - [  -0.0483909400000000,  0.0002659600000000,  0.0002093500000000 ]  - [   0.0010514000000000, -0.0003832000000000, -0.0001110400000000 ]  - [   0.0002639000000000, -0.0004813600000000, -0.0007625500000000 ]  - [   0.0000590000000000, -0.0005472600000000,  0.0008113800000000 ]  - [   0.0004537100000000, -0.0003569000000000, -0.0007863500000000 ]  - [   0.0002535800000000, -0.0002909400000000,  0.0007860100000000 ]  - [  -0.0007818700000000,  0.0016449100000000, -0.0013387000000000 ]  - [   0.0004975100000000,  0.0001771300000000,  0.0002410200000000 ]  - [  -0.0005791600000000, -0.0008033900000000, -0.0013527300000000 ]  - [   0.0006897500000000,  0.0006625400000000,  0.0002233600000000 ]  - [   0.0002572300000000,  0.0003835900000000, -0.0002804400000000 ]  - [  -0.0001822700000000,  0.0003822900000000,  0.0005540900000000 ]  - [   0.0002078300000000, -0.0004225300000000,  0.0000477000000000 ]  - [   0.0002094200000000, -0.0003438000000000,  0.0000465200000000 ]  - [  -0.0005280100000000, -0.0002819100000000,  0.0000691400000000 ]  - [   0.0002148800000000, -0.0004679300000000, -0.0000948300000000 ]  - [   0.0004085900000000, -0.0003705900000000, -0.0001167000000000 ]  - [  -0.0003375400000000, -0.0005562200000000,  0.0000494300000000 ]  - [   0.0007216100000000,  0.0001552500000000, -0.0002883600000000 ]  - [  -0.0005496000000000,  0.0017213200000000,  0.0014461800000000 ]  - [  -0.0003645600000000, -0.0008870500000000,  0.0014298900000000 ]  - [   0.0009131000000000,  0.0006817200000000, -0.0003083700000000 ]  - [  -0.0000598000000000,  0.0003653400000000, -0.0001707900000000 ]  - [  -0.0000619200000000,  0.0004030600000000, -0.0001695600000000 ]  - [   0.0020127600000000,  0.0001126500000000, -0.0009071300000000 ]  - [  -0.0008686300000000, -0.0053647700000000,  0.0039401600000000 ]  - [  -0.0009132000000000,  0.0037927900000000,  0.0039648600000000 ]  - [   0.0020075200000000, -0.0016744100000000, -0.0009057700000000 ]  - [  -0.0000461800000000, -0.0008311100000000, -0.0000774200000000 ]  - [  -0.0000549000000000, -0.0007360300000000, -0.0000725100000000 ]  - [   0.0117895100000000,  0.0020103300000000,  0.0009381300000000 ]  - [   0.0117021100000000, -0.0004602400000000,  0.0009407600000000 ]  - [  -0.0037856600000000, -0.0004585000000000,  0.0012186800000000 ]  - [   0.0014114400000000,  0.0009666800000000, -0.0003773400000000 ]  - [   0.0014117500000000,  0.0005980800000000, -0.0003804900000000 ]  - [  -0.0038000300000000,  0.0020354200000000,  0.0012608300000000 ]  - [  -0.0013864900000000, -0.0073701300000000, -0.0053393800000000 ]  - [   0.0019614800000000,  0.0001796700000000,  0.0007114300000000 ]  - [  -0.0013710400000000,  0.0057950100000000, -0.0053288600000000 ]  - [   0.0019592500000000, -0.0017522200000000,  0.0007177800000000 ]  - [   0.0010734600000000, -0.0007824000000000, -0.0008986300000000 ]  - [  -0.0009234500000000, -0.0007804700000000,  0.0010832700000000 ]  - [  -0.0031883900000000,  0.0007798000000000,  0.0001387200000000 ]  - [   0.0016021700000000,  0.0007825900000000, -0.0001060300000000 ]  - [   0.0005428600000000,  0.0010258900000000, -0.0008884800000000 ]  - [  -0.0001095500000000,  0.0009291600000000,  0.0008004600000000 ]  - [   0.0005363500000000,  0.0005425700000000, -0.0008893900000000 ]  - [  -0.0001085300000000,  0.0006390600000000,  0.0007955900000000 ]  - [  -0.0014340500000000,  0.0003479300000000, -0.0004394000000000 ]  - [   0.0046963700000000, -0.0020563200000000,  0.0013063000000000 ]  - [  -0.0012210200000000, -0.0005027300000000, -0.0021484400000000 ]  - [  -0.0017693100000000,  0.0008834300000000,  0.0004762300000000 ]  - [  -0.0005540900000000,  0.0000529300000000, -0.0010308400000000 ]  - [  -0.0008591500000000,  0.0001291200000000, -0.0003456900000000 ]  - [  -0.0015715000000000,  0.0001115200000000, -0.0001361300000000 ]  - [   0.0005128000000000,  0.0005257800000000,  0.0001465300000000 ]  - [  -0.0012785600000000, -0.0003231400000000, -0.0004626700000000 ]  - [  -0.0012127700000000,  0.0005376100000000,  0.0003488700000000 ]  - [  -0.0007889700000000,  0.0001210500000000, -0.0003407800000000 ]  - [  -0.0010643600000000,  0.0002280200000000,  0.0001056800000000 ]  - [  -0.0020083100000000, -0.0011676100000000, -0.0004815200000000 ]  - [  -0.0027769000000000,  0.0032286900000000, -0.0014056400000000 ]  - [  -0.0003718700000000,  0.0000465400000000, -0.0016116300000000 ]  - [  -0.0011682500000000, -0.0002794200000000, -0.0002630900000000 ]  - [  -0.0010225300000000, -0.0001848000000000, -0.0007393800000000 ]  - [   0.0000465600000000, -0.0001153300000000, -0.0003852300000000 ]  - [   0.0006783300000000, -0.0001966400000000,  0.0005031700000000 ]  - [   0.0006082900000000,  0.0006656700000000, -0.0003093900000000 ]  - [   0.0023255800000000, -0.0001466100000000,  0.0003234200000000 ]  - [   0.0002434600000000,  0.0002595700000000,  0.0000406600000000 ]  - [   0.0007640800000000,  0.0001050300000000,  0.0002997600000000 ]  - [   0.0010433500000000,  0.0002127000000000, -0.0001471000000000 ]  - [  -0.0013345600000000, -0.0035669500000000, -0.0001262700000000 ]  - [  -0.0005510400000000,  0.0008657000000000,  0.0008070500000000 ]  - [   0.0014278600000000, -0.0001651200000000,  0.0009172000000000 ]  - [   0.0003677100000000, -0.0000996800000000,  0.0005590000000000 ]  - [   0.0003073600000000,  0.0000109600000000,  0.0010180000000000 ]  - [   0.0010982900000000, -0.0003096400000000, -0.0003376900000000 ]  - [  -0.0003842400000000, -0.0006006100000000,  0.0017822000000000 ]  - [   0.0001669200000000,  0.0007812300000000, -0.0008359500000000 ]  - [   0.0061440800000000,  0.0023125400000000,  0.0025882300000000 ]  - [   0.0000431200000000, -0.0000784200000000,  0.0008396400000000 ]  - [   0.0005924700000000,  0.0001690200000000,  0.0009423000000000 ]  - [   0.0009025100000000,  0.0002493000000000,  0.0002517900000000 ]  - [  -0.0025232700000000,  0.0004282800000000, -0.0004223500000000 ]  - [   0.0124110300000000,  0.0047567800000000, -0.0016517300000000 ]  - [  -0.0004823400000000,  0.0000526300000000, -0.0006609300000000 ]  - [  -0.0014294700000000, -0.0002529600000000,  0.0002239900000000 ]  - [  -0.0014838700000000, -0.0000958200000000, -0.0003870800000000 ]  - [  -0.0002390100000000, -0.0004099700000000,  0.0015265900000000 ]  - [   0.0152278700000000, -0.0056774600000000, -0.0017433700000000 ]  - [  -0.0006883200000000, -0.0007572400000000, -0.0002260900000000 ]  - [   0.0016437900000000,  0.0000661700000000,  0.0016732600000000 ]  - [   0.0004075800000000, -0.0002472600000000, -0.0002372200000000 ]  - [   0.0003847000000000, -0.0001179500000000,  0.0004014300000000 ]  - [   0.0013276900000000, -0.0004255900000000, -0.0004843100000000 ]  - [  -0.0010826600000000,  0.0007220200000000, -0.0003893100000000 ]  - [  -0.0008817600000000, -0.0000430700000000, -0.0008695400000000 ]  - [   0.0002682300000000, -0.0005104000000000, -0.0007584500000000 ]  - [  -0.0011289200000000,  0.0004021300000000, -0.0005734300000000 ]  - [  -0.0010120800000000,  0.0002512000000000, -0.0003458900000000 ]  - [  -0.0004695300000000,  0.0000494200000000, -0.0008942400000000 ]  - [  -0.0024857000000000,  0.0012659400000000,  0.0009462900000000 ]  - [  -0.0024399600000000, -0.0010195200000000, -0.0013331300000000 ]  - [   0.0020948000000000,  0.0007538500000000, -0.0001673200000000 ]  - [  -0.0016862500000000,  0.0000887500000000, -0.0000672400000000 ]  - [  -0.0012613200000000,  0.0001773100000000,  0.0000626300000000 ]  - [  -0.0005067700000000, -0.0000009000000000, -0.0002673700000000 ]  - [   0.0003128100000000,  0.0016621000000000, -0.0010949500000000 ]  - 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