# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b81cdaa3-258a-4168-aeee-e3b06e5de776/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 Ca3SnH2 / Cmcm (63) / materials id 984605](https://mdr.nims.go.jp/datasets/5940a37e-2961-472c-a99a-44672ad341fe)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"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:  - [     4.350346715000000,    -5.566294860000000,     0.000000000000000 ] # a  - [     4.350346715000000,     5.566294860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.205570419999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.110296250000000,  0.889703750000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.186488530000000,  0.408309150000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.408309150000000,  0.186488530000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.591690850000000,  0.813511470000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 5    coordinates: [  0.813511470000000,  0.591690850000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.889703750000000,  0.110296250000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Sn # 7    coordinates: [  0.309410190000000,  0.690589810000000,  0.750000000000000 ]    mass: 118.710000  - symbol: Sn # 8    coordinates: [  0.690589810000000,  0.309410190000000,  0.250000000000000 ]    mass: 118.710000  - symbol: H  # 9    coordinates: [  0.150978750000000,  0.150978750000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.150978750000000,  0.150978750000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.849021250000000,  0.849021250000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.849021250000000,  0.849021250000000,  0.000000000000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.114933368017772,    -0.089826358929178,     0.000000000000000 ] # a*  - [     0.114933368017772,     0.089826358929178,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.192101906096201 ] # c*unit_cell:  lattice:  - [     8.700693429999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.132589720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.205570420000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.500000000000000,  0.389703750000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.297398840000000,  0.110910310000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.297398840000000,  0.889089690000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.702601160000000,  0.110910310000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.702601160000000,  0.889089690000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.500000000000000,  0.610296250000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.000000000000000,  0.889703750000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 8    coordinates: [  0.797398840000000,  0.610910310000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 9    coordinates: [  0.797398840000000,  0.389089690000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 10    coordinates: [  0.202601160000000,  0.610910310000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 11    coordinates: [  0.202601160000000,  0.389089690000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 12    coordinates: [  0.000000000000000,  0.110296250000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Sn # 13    coordinates: [  0.500000000000000,  0.190589810000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.500000000000000,  0.809410190000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 14  - symbol: Sn # 15    coordinates: [  0.000000000000000,  0.690589810000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 16    coordinates: [  0.000000000000000,  0.309410190000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 14  - symbol: H  # 17    coordinates: [  0.150978750000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.150978750000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.849021250000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.849021250000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.650978750000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 22    coordinates: [  0.650978750000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 23    coordinates: [  0.349021250000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 24    coordinates: [  0.349021250000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20supercell:  lattice:  - [    17.401386859999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.132589720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.616711259999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.250000000000000,  0.389703750000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.750000000000000,  0.389703750000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.250000000000000,  0.389703750000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.750000000000000,  0.389703750000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 5    coordinates: [  0.250000000000000,  0.389703750000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 6    coordinates: [  0.750000000000000,  0.389703750000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 7    coordinates: [  0.148699420000000,  0.110910310000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.648699420000000,  0.110910310000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 9    coordinates: [  0.148699420000000,  0.110910310000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 10    coordinates: [  0.648699420000000,  0.110910310000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 11    coordinates: [  0.148699420000000,  0.110910310000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 12    coordinates: [  0.648699420000000,  0.110910310000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 13    coordinates: [  0.148699420000000,  0.889089690000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 14    coordinates: [  0.648699420000000,  0.889089690000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 15    coordinates: [  0.148699420000000,  0.889089690000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 16    coordinates: [  0.648699420000000,  0.889089690000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 17    coordinates: [  0.148699420000000,  0.889089690000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 18    coordinates: [  0.648699420000000,  0.889089690000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 19    coordinates: [  0.351300580000000,  0.110910310000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 20    coordinates: [  0.851300580000000,  0.110910310000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 21    coordinates: [  0.351300580000000,  0.110910310000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 22    coordinates: [  0.851300580000000,  0.110910310000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 23    coordinates: [  0.351300580000000,  0.110910310000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 24    coordinates: [  0.851300580000000,  0.110910310000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 25    coordinates: [  0.351300580000000,  0.889089690000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 26    coordinates: [  0.851300580000000,  0.889089690000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 27    coordinates: [  0.351300580000000,  0.889089690000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 28    coordinates: [  0.851300580000000,  0.889089690000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 29    coordinates: [  0.351300580000000,  0.889089690000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 30    coordinates: [  0.851300580000000,  0.889089690000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 31    coordinates: [  0.250000000000000,  0.610296250000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 32    coordinates: [  0.750000000000000,  0.610296250000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 33    coordinates: [  0.250000000000000,  0.610296250000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 34    coordinates: [  0.750000000000000,  0.610296250000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 35    coordinates: [  0.250000000000000,  0.610296250000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 36    coordinates: [  0.750000000000000,  0.610296250000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 37    coordinates: [  0.000000000000000,  0.889703750000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 38    coordinates: [  0.500000000000000,  0.889703750000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 39    coordinates: [  0.000000000000000,  0.889703750000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 40    coordinates: [  0.500000000000000,  0.889703750000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 41    coordinates: [  0.000000000000000,  0.889703750000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 42    coordinates: [  0.500000000000000,  0.889703750000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 43    coordinates: [  0.398699420000000,  0.610910310000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 44    coordinates: [  0.898699420000000,  0.610910310000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 45    coordinates: [  0.398699420000000,  0.610910310000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 46    coordinates: [  0.898699420000000,  0.610910310000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 47    coordinates: [  0.398699420000000,  0.610910310000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 48    coordinates: [  0.898699420000000,  0.610910310000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 49    coordinates: [  0.398699420000000,  0.389089690000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 50    coordinates: [  0.898699420000000,  0.389089690000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 51    coordinates: [  0.398699420000000,  0.389089690000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 52    coordinates: [  0.898699420000000,  0.389089690000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 53    coordinates: [  0.398699420000000,  0.389089690000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 54    coordinates: [  0.898699420000000,  0.389089690000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 55    coordinates: [  0.101300580000000,  0.610910310000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 56    coordinates: [  0.601300580000000,  0.610910310000000,  0.083333333333333 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 57    coordinates: [  0.101300580000000,  0.610910310000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 58    coordinates: [  0.601300580000000,  0.610910310000000,  0.416666666666667 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 59    coordinates: [  0.101300580000000,  0.610910310000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 60    coordinates: [  0.601300580000000,  0.610910310000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 61    coordinates: [  0.101300580000000,  0.389089690000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 62    coordinates: [  0.601300580000000,  0.389089690000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 63    coordinates: [  0.101300580000000,  0.389089690000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 64    coordinates: [  0.601300580000000,  0.389089690000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 65    coordinates: [  0.101300580000000,  0.389089690000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 66    coordinates: [  0.601300580000000,  0.389089690000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 67    coordinates: [  0.000000000000000,  0.110296250000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 68    coordinates: [  0.500000000000000,  0.110296250000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 69    coordinates: [  0.000000000000000,  0.110296250000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 70    coordinates: [  0.500000000000000,  0.110296250000000,  0.583333333333333 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 71    coordinates: [  0.000000000000000,  0.110296250000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 72    coordinates: [  0.500000000000000,  0.110296250000000,  0.916666666666667 ]    mass: 40.078000    reduced_to: 31  - symbol: Sn # 73    coordinates: [  0.250000000000000,  0.190589810000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 74    coordinates: [  0.750000000000000,  0.190589810000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 75    coordinates: [  0.250000000000000,  0.190589810000000,  0.583333333333333 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 76    coordinates: [  0.750000000000000,  0.190589810000000,  0.583333333333333 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 77    coordinates: [  0.250000000000000,  0.190589810000000,  0.916666666666667 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 78    coordinates: [  0.750000000000000,  0.190589810000000,  0.916666666666667 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 79    coordinates: [  0.250000000000000,  0.809410190000000,  0.083333333333333 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 80    coordinates: [  0.750000000000000,  0.809410190000000,  0.083333333333333 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 81    coordinates: [  0.250000000000000,  0.809410190000000,  0.416666666666667 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 82    coordinates: [  0.750000000000000,  0.809410190000000,  0.416666666666667 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 83    coordinates: [  0.250000000000000,  0.809410190000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 84    coordinates: [  0.750000000000000,  0.809410190000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 85    coordinates: [  0.000000000000000,  0.690589810000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 86    coordinates: [  0.500000000000000,  0.690589810000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 87    coordinates: [  0.000000000000000,  0.690589810000000,  0.583333333333333 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 88    coordinates: [  0.500000000000000,  0.690589810000000,  0.583333333333333 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 89    coordinates: [  0.000000000000000,  0.690589810000000,  0.916666666666667 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 90    coordinates: [  0.500000000000000,  0.690589810000000,  0.916666666666667 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 91    coordinates: [  0.000000000000000,  0.309410190000000,  0.083333333333333 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 92    coordinates: [  0.500000000000000,  0.309410190000000,  0.083333333333333 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 93    coordinates: [  0.000000000000000,  0.309410190000000,  0.416666666666667 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 94    coordinates: [  0.500000000000000,  0.309410190000000,  0.416666666666667 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 95    coordinates: [  0.000000000000000,  0.309410190000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 96    coordinates: [  0.500000000000000,  0.309410190000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 79  - symbol: H  # 97    coordinates: [  0.075489375000000,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 98    coordinates: [  0.575489375000000,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 99    coordinates: [  0.075489375000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 100    coordinates: [  0.575489375000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 101    coordinates: [  0.075489375000000,  0.000000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 102    coordinates: [  0.575489375000000,  0.000000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 103    coordinates: [  0.075489375000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 104    coordinates: [  0.575489375000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 105    coordinates: [  0.075489375000000,  0.000000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 106    coordinates: [  0.575489375000000,  0.000000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 107    coordinates: [  0.075489375000000,  0.000000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 108    coordinates: [  0.575489375000000,  0.000000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 109    coordinates: [  0.424510625000000,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 110    coordinates: [  0.924510625000000,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 111    coordinates: [  0.424510625000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 112    coordinates: [  0.924510625000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 113    coordinates: [  0.424510625000000,  0.000000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 114    coordinates: [  0.924510625000000,  0.000000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 115    coordinates: [  0.424510625000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 116    coordinates: [  0.924510625000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 117    coordinates: [  0.424510625000000,  0.000000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 118    coordinates: [  0.924510625000000,  0.000000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 119    coordinates: [  0.424510625000000,  0.000000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 120    coordinates: [  0.924510625000000,  0.000000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 121    coordinates: [  0.325489375000000,  0.500000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 122    coordinates: [  0.825489375000000,  0.500000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 123    coordinates: [  0.325489375000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 124    coordinates: [  0.825489375000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 125    coordinates: [  0.325489375000000,  0.500000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 126    coordinates: [  0.825489375000000,  0.500000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 127    coordinates: [  0.325489375000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 128    coordinates: [  0.825489375000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 129    coordinates: [  0.325489375000000,  0.500000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 130    coordinates: [  0.825489375000000,  0.500000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 131    coordinates: [  0.325489375000000,  0.500000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 132    coordinates: [  0.825489375000000,  0.500000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 103  - symbol: H  # 133    coordinates: [  0.174510625000000,  0.500000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 134    coordinates: [  0.674510625000000,  0.500000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 135    coordinates: [  0.174510625000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 136    coordinates: [  0.674510625000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 137    coordinates: [  0.174510625000000,  0.500000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 138    coordinates: [  0.674510625000000,  0.500000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 109  - symbol: H  # 139    coordinates: [  0.174510625000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 140    coordinates: [  0.674510625000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 141    coordinates: [  0.174510625000000,  0.500000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 142    coordinates: [  0.674510625000000,  0.500000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 143    coordinates: [  0.174510625000000,  0.500000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 115  - symbol: H  # 144    coordinates: [  0.674510625000000,  0.500000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 115born_effective_charge:- # 1 (Ca)  - [  3.337747570000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.587048410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.541057420000000 ]- # 2 (Ca)  - [  1.743453430000000, -0.935889510000000,  0.000000000000000 ]  - [ -0.512128490000000,  1.763298580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.192030570000000 ]- # 3 (Ca)  - [  1.743453430000000,  0.935889510000000,  0.000000000000000 ]  - [  0.512128490000000,  1.763298580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.192030570000000 ]- # 4 (Ca)  - [  1.743453430000000,  0.935889510000000,  0.000000000000000 ]  - [  0.512128490000000,  1.763298580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.192030570000000 ]- # 5 (Ca)  - [  1.743453430000000, -0.935889510000000,  0.000000000000000 ]  - [ -0.512128490000000,  1.763298580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.192030570000000 ]- # 6 (Ca)  - [  3.337747570000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.587048410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.541057420000000 ]- # 7 (Sn)  - [ -4.025309630000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.131869190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.895570270000000 ]- # 8 (Sn)  - [ -4.025309630000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.131869190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.895570270000000 ]- # 9 (H)  - [ -1.399672390000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.490888190000000,  0.108951120000000 ]  - [  0.000000000000000,  0.127104980000000, -1.014774150000000 ]- # 10 (H)  - [ -1.399672390000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.490888190000000, -0.108951120000000 ]  - [ -0.000000000000000, -0.127104980000000, -1.014774150000000 ]- # 11 (H)  - [ -1.399672390000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.490888190000000,  0.108951120000000 ]  - [  0.000000000000000,  0.127104980000000, -1.014774150000000 ]- # 12 (H)  - [ -1.399672390000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.490888190000000, -0.108951120000000 ]  - [ -0.000000000000000, -0.127104980000000, -1.014774150000000 ]dielectric_constant:  - [ 18.523372240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 12.849737200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 19.902792739999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0522101300000000, -0.0022537400000000,  0.0000000000000000 ]  - [   0.0019943700000000, -0.0017984600000000,  0.0000000000000000 ]  - [  -0.0000078800000000, -0.0017994200000000, -0.0000005900000000 ]  - [   0.0000851300000000, -0.0017989400000000,  0.0000002800000000 ]  - 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[  -0.0021304100000000, -0.0000702800000000,  0.0004987700000000 ]  - [  -0.0023581900000000,  0.0000068700000000,  0.0000401000000000 ]  - [   0.0059612700000000,  0.0054485600000000, -0.0054531800000000 ]  - [  -0.0025882700000000,  0.0001621800000000, -0.0002327300000000 ]  - [  -0.0021304100000000, -0.0000702800000000, -0.0004987700000000 ]  - [  -0.0023581900000000,  0.0000068700000000, -0.0000401000000000 ]  - [  -0.0022354000000000,  0.0000019600000000, -0.0000700900000000 ]  - [  -0.0022818800000000, -0.0000244300000000, -0.0001086900000000 ]  - [   0.0103545200000000, -0.0052633200000000, -0.0052659300000000 ]  - [   0.0019314800000000, -0.0001638200000000, -0.0002331300000000 ]  - [   0.0022839800000000, -0.0000025100000000, -0.0000697100000000 ]  - [   0.0022384300000000,  0.0000240700000000, -0.0001089500000000 ]  - [   0.0023890100000000,  0.0000698400000000, -0.0005012800000000 ]  - [   0.0021619000000000, -0.0000074800000000, -0.0000398500000000 ]  - [   0.0103545200000000, -0.0052633200000000,  0.0052659300000000 ]  - 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