# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7254916e-a362-43ca-be4a-afea03b2a9a2/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 Ca3Ta4(O6F)2 / P4_332 (212) / materials id 560378](https://mdr.nims.go.jp/datasets/72967a3a-5346-41a4-ac6f-e783b4dd554e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4_332"  number: 212  Hall_symbol: "P 4acd 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.425157710000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.425157710000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.425157710000001 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.386596790000000,  0.375000000000000,  0.636596790000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.636596790000000,  0.386596790000000,  0.375000000000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.613403210000000,  0.875000000000000,  0.863403210000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.375000000000000,  0.636596790000000,  0.386596790000000 ]    mass: 40.078000  - symbol: Ca # 5    coordinates: [  0.875000000000000,  0.863403210000000,  0.613403210000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.125000000000000,  0.363403210000000,  0.886596790000000 ]    mass: 40.078000  - symbol: Ca # 7    coordinates: [  0.863403210000000,  0.613403210000000,  0.875000000000000 ]    mass: 40.078000  - symbol: Ca # 8    coordinates: [  0.886596790000000,  0.125000000000000,  0.363403210000000 ]    mass: 40.078000  - symbol: Ca # 9    coordinates: [  0.625000000000000,  0.136596790000000,  0.113403210000000 ]    mass: 40.078000  - symbol: Ca # 10    coordinates: [  0.136596790000000,  0.113403210000000,  0.625000000000000 ]    mass: 40.078000  - symbol: Ca # 11    coordinates: [  0.113403210000000,  0.625000000000000,  0.136596790000000 ]    mass: 40.078000  - symbol: Ca # 12    coordinates: [  0.363403210000000,  0.886596790000000,  0.125000000000000 ]    mass: 40.078000  - symbol: Ta # 13    coordinates: [  0.876340850000000,  0.373659150000000,  0.625000000000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.373659150000000,  0.625000000000000,  0.876340850000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.123659150000000,  0.873659150000000,  0.875000000000000 ]    mass: 180.947880  - symbol: Ta # 17    coordinates: [  0.873659150000000,  0.875000000000000,  0.123659150000000 ]    mass: 180.947880  - symbol: Ta # 18    coordinates: [  0.875000000000000,  0.123659150000000,  0.873659150000000 ]    mass: 180.947880  - symbol: Ta # 19    coordinates: [  0.125000000000000,  0.623659150000000,  0.626340850000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 180.947880  - symbol: Ta # 21    coordinates: [  0.126340850000000,  0.375000000000000,  0.376340850000000 ]    mass: 180.947880  - symbol: Ta # 22    coordinates: [  0.376340850000000,  0.126340850000000,  0.375000000000000 ]    mass: 180.947880  - symbol: Ta # 23    coordinates: [  0.623659150000000,  0.626340850000000,  0.125000000000000 ]    mass: 180.947880  - symbol: Ta # 24    coordinates: [  0.626340850000000,  0.125000000000000,  0.623659150000000 ]    mass: 180.947880  - symbol: Ta # 25    coordinates: [  0.375000000000000,  0.376340850000000,  0.126340850000000 ]    mass: 180.947880  - symbol: Ta # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 180.947880  - symbol: Ta # 27    coordinates: [  0.625000000000000,  0.876340850000000,  0.373659150000000 ]    mass: 180.947880  - symbol: Ta # 28    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 180.947880  - symbol: O  # 29    coordinates: [  0.242113590000000,  0.259721950000000,  0.061799280000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.757886410000000,  0.759721950000000,  0.438200720000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.302750680000000,  0.501644400000000,  0.004205280000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.990278050000000,  0.007886410000000,  0.188200720000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.742113590000000,  0.240278050000000,  0.938200720000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.495794720000000,  0.697249320000000,  0.001644400000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.498355600000000,  0.504205280000000,  0.197249320000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.811799280000000,  0.490278050000000,  0.492113590000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.509721950000000,  0.992113590000000,  0.688200720000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.490278050000000,  0.492113590000000,  0.811799280000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.257886410000000,  0.740278050000000,  0.561799280000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.311799280000000,  0.009721950000000,  0.507886410000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.697249320000000,  0.001644400000000,  0.495794720000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.992113590000000,  0.688200720000000,  0.509721950000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.001644400000000,  0.495794720000000,  0.697249320000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.240278050000000,  0.938200720000000,  0.742113590000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.802750680000000,  0.998355600000000,  0.995794720000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.504205280000000,  0.197249320000000,  0.498355600000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.248355600000000,  0.552750680000000,  0.754205280000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.004205280000000,  0.302750680000000,  0.501644400000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.197249320000000,  0.498355600000000,  0.504205280000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.501644400000000,  0.004205280000000,  0.302750680000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.245794720000000,  0.748355600000000,  0.947249320000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.938200720000000,  0.742113590000000,  0.240278050000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.438200720000000,  0.757886410000000,  0.759721950000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.052750680000000,  0.745794720000000,  0.751644400000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.751644400000000,  0.052750680000000,  0.745794720000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.492113590000000,  0.811799280000000,  0.490278050000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.759721950000000,  0.438200720000000,  0.757886410000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.740278050000000,  0.561799280000000,  0.257886410000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.995794720000000,  0.802750680000000,  0.998355600000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.552750680000000,  0.754205280000000,  0.248355600000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.688200720000000,  0.509721950000000,  0.992113590000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.254205280000000,  0.251644400000000,  0.447249320000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.188200720000000,  0.990278050000000,  0.007886410000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.754205280000000,  0.248355600000000,  0.552750680000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.009721950000000,  0.507886410000000,  0.311799280000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.561799280000000,  0.257886410000000,  0.740278050000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.507886410000000,  0.311799280000000,  0.009721950000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.259721950000000,  0.061799280000000,  0.242113590000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.251644400000000,  0.447249320000000,  0.254205280000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.447249320000000,  0.254205280000000,  0.251644400000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.745794720000000,  0.751644400000000,  0.052750680000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.748355600000000,  0.947249320000000,  0.245794720000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.947249320000000,  0.245794720000000,  0.748355600000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.061799280000000,  0.242113590000000,  0.259721950000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.007886410000000,  0.188200720000000,  0.990278050000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.998355600000000,  0.995794720000000,  0.802750680000000 ]    mass: 15.999400  - symbol: F  # 77    coordinates: [  0.987448270000000,  0.012551730000000,  0.512551730000000 ]    mass: 18.998403  - symbol: F  # 78    coordinates: [  0.012551730000000,  0.512551730000000,  0.987448270000000 ]    mass: 18.998403  - symbol: F  # 79    coordinates: [  0.237448270000000,  0.262551730000000,  0.737448270000000 ]    mass: 18.998403  - symbol: F  # 80    coordinates: [  0.512551730000000,  0.987448270000000,  0.012551730000000 ]    mass: 18.998403  - symbol: F  # 81    coordinates: [  0.737448270000000,  0.237448270000000,  0.262551730000000 ]    mass: 18.998403  - symbol: F  # 82    coordinates: [  0.487448270000000,  0.487448270000000,  0.487448270000000 ]    mass: 18.998403  - symbol: F  # 83    coordinates: [  0.262551730000000,  0.737448270000000,  0.237448270000000 ]    mass: 18.998403  - symbol: F  # 84    coordinates: [  0.762551730000000,  0.762551730000000,  0.762551730000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.095921810280221,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.095921810280221,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.095921810280221 ] # c*unit_cell:  lattice:  - [    10.425157710000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.425157710000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.425157710000001 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.386596790000000,  0.375000000000000,  0.636596790000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.636596790000000,  0.386596790000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.613403210000000,  0.875000000000000,  0.863403210000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.375000000000000,  0.636596790000000,  0.386596790000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.875000000000000,  0.863403210000000,  0.613403210000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.125000000000000,  0.363403210000000,  0.886596790000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.863403210000000,  0.613403210000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.886596790000000,  0.125000000000000,  0.363403210000000 ]    mass: 40.078000    reduced_to: 8  - symbol: Ca # 9    coordinates: [  0.625000000000000,  0.136596790000000,  0.113403210000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.136596790000000,  0.113403210000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.113403210000000,  0.625000000000000,  0.136596790000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 12    coordinates: [  0.363403210000000,  0.886596790000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.876340850000000,  0.373659150000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.373659150000000,  0.625000000000000,  0.876340850000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.123659150000000,  0.873659150000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 17    coordinates: [  0.873659150000000,  0.875000000000000,  0.123659150000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.875000000000000,  0.123659150000000,  0.873659150000000 ]    mass: 180.947880    reduced_to: 18  - symbol: Ta # 19    coordinates: [  0.125000000000000,  0.623659150000000,  0.626340850000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 20  - symbol: Ta # 21    coordinates: [  0.126340850000000,  0.375000000000000,  0.376340850000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.376340850000000,  0.126340850000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 22  - symbol: Ta # 23    coordinates: [  0.623659150000000,  0.626340850000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 24    coordinates: [  0.626340850000000,  0.125000000000000,  0.623659150000000 ]    mass: 180.947880    reduced_to: 24  - symbol: Ta # 25    coordinates: [  0.375000000000000,  0.376340850000000,  0.126340850000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 26  - symbol: Ta # 27    coordinates: [  0.625000000000000,  0.876340850000000,  0.373659150000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.242113590000000,  0.259721950000000,  0.061799280000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.757886410000000,  0.759721950000000,  0.438200720000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.302750680000000,  0.501644400000000,  0.004205280000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.990278050000000,  0.007886410000000,  0.188200720000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.742113590000000,  0.240278050000000,  0.938200720000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.495794720000000,  0.697249320000000,  0.001644400000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.498355600000000,  0.504205280000000,  0.197249320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.811799280000000,  0.490278050000000,  0.492113590000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.509721950000000,  0.992113590000000,  0.688200720000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.490278050000000,  0.492113590000000,  0.811799280000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.257886410000000,  0.740278050000000,  0.561799280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.311799280000000,  0.009721950000000,  0.507886410000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.697249320000000,  0.001644400000000,  0.495794720000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.992113590000000,  0.688200720000000,  0.509721950000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.001644400000000,  0.495794720000000,  0.697249320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.240278050000000,  0.938200720000000,  0.742113590000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.802750680000000,  0.998355600000000,  0.995794720000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.504205280000000,  0.197249320000000,  0.498355600000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.248355600000000,  0.552750680000000,  0.754205280000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.004205280000000,  0.302750680000000,  0.501644400000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.197249320000000,  0.498355600000000,  0.504205280000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.501644400000000,  0.004205280000000,  0.302750680000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.245794720000000,  0.748355600000000,  0.947249320000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.938200720000000,  0.742113590000000,  0.240278050000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.438200720000000,  0.757886410000000,  0.759721950000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.052750680000000,  0.745794720000000,  0.751644400000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.751644400000000,  0.052750680000000,  0.745794720000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.492113590000000,  0.811799280000000,  0.490278050000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.759721950000000,  0.438200720000000,  0.757886410000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.740278050000000,  0.561799280000000,  0.257886410000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.995794720000000,  0.802750680000000,  0.998355600000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.552750680000000,  0.754205280000000,  0.248355600000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.688200720000000,  0.509721950000000,  0.992113590000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.254205280000000,  0.251644400000000,  0.447249320000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.188200720000000,  0.990278050000000,  0.007886410000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.754205280000000,  0.248355600000000,  0.552750680000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.009721950000000,  0.507886410000000,  0.311799280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.561799280000000,  0.257886410000000,  0.740278050000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.507886410000000,  0.311799280000000,  0.009721950000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.259721950000000,  0.061799280000000,  0.242113590000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.251644400000000,  0.447249320000000,  0.254205280000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.447249320000000,  0.254205280000000,  0.251644400000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.745794720000000,  0.751644400000000,  0.052750680000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.748355600000000,  0.947249320000000,  0.245794720000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.947249320000000,  0.245794720000000,  0.748355600000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.061799280000000,  0.242113590000000,  0.259721950000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.007886410000000,  0.188200720000000,  0.990278050000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.998355600000000,  0.995794720000000,  0.802750680000000 ]    mass: 15.999400    reduced_to: 76  - symbol: F  # 77    coordinates: [  0.987448270000000,  0.012551730000000,  0.512551730000000 ]    mass: 18.998403    reduced_to: 77  - symbol: F  # 78    coordinates: [  0.012551730000000,  0.512551730000000,  0.987448270000000 ]    mass: 18.998403    reduced_to: 78  - symbol: F  # 79    coordinates: [  0.237448270000000,  0.262551730000000,  0.737448270000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 80    coordinates: [  0.512551730000000,  0.987448270000000,  0.012551730000000 ]    mass: 18.998403    reduced_to: 80  - symbol: F  # 81    coordinates: [  0.737448270000000,  0.237448270000000,  0.262551730000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 82    coordinates: [  0.487448270000000,  0.487448270000000,  0.487448270000000 ]    mass: 18.998403    reduced_to: 82  - symbol: F  # 83    coordinates: [  0.262551730000000,  0.737448270000000,  0.237448270000000 ]    mass: 18.998403    reduced_to: 83  - symbol: F  # 84    coordinates: [  0.762551730000000,  0.762551730000000,  0.762551730000000 ]    mass: 18.998403    reduced_to: 84supercell:  lattice:  - [    10.425157710000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.425157710000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.425157710000001 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.386596790000000,  0.375000000000000,  0.636596790000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.636596790000000,  0.386596790000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.613403210000000,  0.875000000000000,  0.863403210000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.375000000000000,  0.636596790000000,  0.386596790000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.875000000000000,  0.863403210000000,  0.613403210000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.125000000000000,  0.363403210000000,  0.886596790000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.863403210000000,  0.613403210000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.886596790000000,  0.125000000000000,  0.363403210000000 ]    mass: 40.078000    reduced_to: 8  - symbol: Ca # 9    coordinates: [  0.625000000000000,  0.136596790000000,  0.113403210000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.136596790000000,  0.113403210000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.113403210000000,  0.625000000000000,  0.136596790000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 12    coordinates: [  0.363403210000000,  0.886596790000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.876340850000000,  0.373659150000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.373659150000000,  0.625000000000000,  0.876340850000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.123659150000000,  0.873659150000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 17    coordinates: [  0.873659150000000,  0.875000000000000,  0.123659150000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.875000000000000,  0.123659150000000,  0.873659150000000 ]    mass: 180.947880    reduced_to: 18  - symbol: Ta # 19    coordinates: [  0.125000000000000,  0.623659150000000,  0.626340850000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 20  - symbol: Ta # 21    coordinates: [  0.126340850000000,  0.375000000000000,  0.376340850000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.376340850000000,  0.126340850000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 22  - symbol: Ta # 23    coordinates: [  0.623659150000000,  0.626340850000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 24    coordinates: [  0.626340850000000,  0.125000000000000,  0.623659150000000 ]    mass: 180.947880    reduced_to: 24  - symbol: Ta # 25    coordinates: [  0.375000000000000,  0.376340850000000,  0.126340850000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 26  - symbol: Ta # 27    coordinates: [  0.625000000000000,  0.876340850000000,  0.373659150000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.242113590000000,  0.259721950000000,  0.061799280000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.757886410000000,  0.759721950000000,  0.438200720000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.302750680000000,  0.501644400000000,  0.004205280000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.990278050000000,  0.007886410000000,  0.188200720000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.742113590000000,  0.240278050000000,  0.938200720000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.495794720000000,  0.697249320000000,  0.001644400000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.498355600000000,  0.504205280000000,  0.197249320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.811799280000000,  0.490278050000000,  0.492113590000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.509721950000000,  0.992113590000000,  0.688200720000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.490278050000000,  0.492113590000000,  0.811799280000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.257886410000000,  0.740278050000000,  0.561799280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.311799280000000,  0.009721950000000,  0.507886410000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.697249320000000,  0.001644400000000,  0.495794720000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.992113590000000,  0.688200720000000,  0.509721950000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.001644400000000,  0.495794720000000,  0.697249320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.240278050000000,  0.938200720000000,  0.742113590000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.802750680000000,  0.998355600000000,  0.995794720000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.504205280000000,  0.197249320000000,  0.498355600000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.248355600000000,  0.552750680000000,  0.754205280000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.004205280000000,  0.302750680000000,  0.501644400000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.197249320000000,  0.498355600000000,  0.504205280000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.501644400000000,  0.004205280000000,  0.302750680000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.245794720000000,  0.748355600000000,  0.947249320000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.938200720000000,  0.742113590000000,  0.240278050000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.438200720000000,  0.757886410000000,  0.759721950000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.052750680000000,  0.745794720000000,  0.751644400000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.751644400000000,  0.052750680000000,  0.745794720000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.492113590000000,  0.811799280000000,  0.490278050000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.759721950000000,  0.438200720000000,  0.757886410000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.740278050000000,  0.561799280000000,  0.257886410000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.995794720000000,  0.802750680000000,  0.998355600000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.552750680000000,  0.754205280000000,  0.248355600000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.688200720000000,  0.509721950000000,  0.992113590000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.254205280000000,  0.251644400000000,  0.447249320000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.188200720000000,  0.990278050000000,  0.007886410000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.754205280000000,  0.248355600000000,  0.552750680000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.009721950000000,  0.507886410000000,  0.311799280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.561799280000000,  0.257886410000000,  0.740278050000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.507886410000000,  0.311799280000000,  0.009721950000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.259721950000000,  0.061799280000000,  0.242113590000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.251644400000000,  0.447249320000000,  0.254205280000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.447249320000000,  0.254205280000000,  0.251644400000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.745794720000000,  0.751644400000000,  0.052750680000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.748355600000000,  0.947249320000000,  0.245794720000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.947249320000000,  0.245794720000000,  0.748355600000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.061799280000000,  0.242113590000000,  0.259721950000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.007886410000000,  0.188200720000000,  0.990278050000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.998355600000000,  0.995794720000000,  0.802750680000000 ]    mass: 15.999400    reduced_to: 76  - symbol: F  # 77    coordinates: [  0.987448270000000,  0.012551730000000,  0.512551730000000 ]    mass: 18.998403    reduced_to: 77  - symbol: F  # 78    coordinates: [  0.012551730000000,  0.512551730000000,  0.987448270000000 ]    mass: 18.998403    reduced_to: 78  - symbol: F  # 79    coordinates: [  0.237448270000000,  0.262551730000000,  0.737448270000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 80    coordinates: [  0.512551730000000,  0.987448270000000,  0.012551730000000 ]    mass: 18.998403    reduced_to: 80  - symbol: F  # 81    coordinates: [  0.737448270000000,  0.237448270000000,  0.262551730000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 82    coordinates: [  0.487448270000000,  0.487448270000000,  0.487448270000000 ]    mass: 18.998403    reduced_to: 82  - symbol: F  # 83    coordinates: [  0.262551730000000,  0.737448270000000,  0.237448270000000 ]    mass: 18.998403    reduced_to: 83  - symbol: F  # 84    coordinates: [  0.762551730000000,  0.762551730000000,  0.762551730000000 ]    mass: 18.998403    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0629550700000000, -0.0288884100000000,  0.0265237700000000 ]  - [   0.0062065300000000, -0.0014004000000000, -0.0078402800000000 ]  - [   0.0000639100000000, -0.0002977900000000,  0.0005722300000000 ]  - 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