# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1b86ad4-b069-437d-8019-fe0c4136ec05/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 CaC2 / C2/m (12) / materials id 917](https://mdr.nims.go.jp/datasets/43b7cd77-f6a4-477b-9dd1-cdd522848a9c)

## 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/m"  number: 12  Hall_symbol: "-C 2y"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,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.534244005000000,    -1.887466955000000,     0.001320275000000 ] # a  - [     3.534244005000000,     1.887466955000000,     0.001320275000000 ] # b  - [    -2.135126800000000,     0.000000000000000,     7.032266500000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.080386140000000,  0.080386140000000,  0.065523840000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.919613860000000,  0.919613860000000,  0.934476160000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.450636160000000,  0.450636160000000,  0.558960450000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.549363840000000,  0.549363840000000,  0.441039550000000 ]    mass: 12.010700  - symbol: Ca # 5    coordinates: [  0.799669370000000,  0.799669370000000,  0.253461100000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.200330630000000,  0.200330630000000,  0.746538900000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.141456926818091,    -0.264905300024180,     0.042948951877029 ] # a*  - [     0.141456926818091,     0.264905300024180,     0.042948951877029 ] # b*  - [    -0.000053115746980,     0.000000000000000,     0.142185537357710 ] # c*unit_cell:  lattice:  - [     7.068488010000000,     0.000000000000000,     0.002640550000000 ] # a  - [     0.000000000000000,     3.774933910000000,     0.000000000000000 ] # b  - [    -2.135126800000000,     0.000000000000000,     7.032266500000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.080386140000000,  0.000000000000000,  0.065523840000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.419613860000000,  0.500000000000000,  0.934476160000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.450636160000000,  0.000000000000000,  0.558960450000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.049363840000000,  0.500000000000000,  0.441039550000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.580386140000000,  0.500000000000000,  0.065523840000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.919613860000000,  0.000000000000000,  0.934476160000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 7    coordinates: [  0.950636160000000,  0.500000000000000,  0.558960450000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 8    coordinates: [  0.549363840000000,  0.000000000000000,  0.441039550000000 ]    mass: 12.010700    reduced_to: 4  - symbol: Ca # 9    coordinates: [  0.299669370000000,  0.500000000000000,  0.253461100000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.200330630000000,  0.000000000000000,  0.746538900000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.799669370000000,  0.000000000000000,  0.253461100000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 12    coordinates: [  0.700330630000000,  0.500000000000000,  0.746538900000000 ]    mass: 40.078000    reduced_to: 10supercell:  lattice:  - [    14.136976020000001,     0.000000000000000,     0.005281100000000 ] # a  - [     0.000000000000000,    11.324801730000001,     0.000000000000000 ] # b  - [    -4.270253600000000,     0.000000000000000,    14.064533000000001 ] # c  points:  - symbol: C  # 1    coordinates: [  0.040193070000000,  0.000000000000000,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.540193070000000,  0.000000000000000,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.040193070000000,  0.333333333333333,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.540193070000000,  0.333333333333333,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 5    coordinates: [  0.040193070000000,  0.666666666666667,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.540193070000000,  0.666666666666667,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 7    coordinates: [  0.040193070000000,  0.000000000000000,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 8    coordinates: [  0.540193070000000,  0.000000000000000,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 9    coordinates: [  0.040193070000000,  0.333333333333333,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.540193070000000,  0.333333333333333,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 11    coordinates: [  0.040193070000000,  0.666666666666667,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 12    coordinates: [  0.540193070000000,  0.666666666666667,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 13    coordinates: [  0.209806930000000,  0.166666666666667,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 14    coordinates: [  0.709806930000000,  0.166666666666667,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 15    coordinates: [  0.209806930000000,  0.500000000000000,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 16    coordinates: [  0.709806930000000,  0.500000000000000,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 17    coordinates: [  0.209806930000000,  0.833333333333333,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 18    coordinates: [  0.709806930000000,  0.833333333333333,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 19    coordinates: [  0.209806930000000,  0.166666666666667,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 20    coordinates: [  0.709806930000000,  0.166666666666667,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 21    coordinates: [  0.209806930000000,  0.500000000000000,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 22    coordinates: [  0.709806930000000,  0.500000000000000,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 23    coordinates: [  0.209806930000000,  0.833333333333333,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 24    coordinates: [  0.709806930000000,  0.833333333333333,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 25    coordinates: [  0.225318080000000,  0.000000000000000,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 26    coordinates: [  0.725318080000000,  0.000000000000000,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 27    coordinates: [  0.225318080000000,  0.333333333333333,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 28    coordinates: [  0.725318080000000,  0.333333333333333,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 29    coordinates: [  0.225318080000000,  0.666666666666667,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 30    coordinates: [  0.725318080000000,  0.666666666666667,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 31    coordinates: [  0.225318080000000,  0.000000000000000,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 32    coordinates: [  0.725318080000000,  0.000000000000000,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 33    coordinates: [  0.225318080000000,  0.333333333333333,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 34    coordinates: [  0.725318080000000,  0.333333333333333,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 35    coordinates: [  0.225318080000000,  0.666666666666667,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 36    coordinates: [  0.725318080000000,  0.666666666666667,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 37    coordinates: [  0.024681920000000,  0.166666666666667,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 38    coordinates: [  0.524681920000000,  0.166666666666667,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 39    coordinates: [  0.024681920000000,  0.500000000000000,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 40    coordinates: [  0.524681920000000,  0.500000000000000,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 41    coordinates: [  0.024681920000000,  0.833333333333333,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 42    coordinates: [  0.524681920000000,  0.833333333333333,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 43    coordinates: [  0.024681920000000,  0.166666666666667,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 44    coordinates: [  0.524681920000000,  0.166666666666667,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 45    coordinates: [  0.024681920000000,  0.500000000000000,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 46    coordinates: [  0.524681920000000,  0.500000000000000,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 47    coordinates: [  0.024681920000000,  0.833333333333333,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 48    coordinates: [  0.524681920000000,  0.833333333333333,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 49    coordinates: [  0.290193070000000,  0.166666666666667,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 50    coordinates: [  0.790193070000000,  0.166666666666667,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 51    coordinates: [  0.290193070000000,  0.500000000000000,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 52    coordinates: [  0.790193070000000,  0.500000000000000,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 53    coordinates: [  0.290193070000000,  0.833333333333333,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 54    coordinates: [  0.790193070000000,  0.833333333333333,  0.032761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 55    coordinates: [  0.290193070000000,  0.166666666666667,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 56    coordinates: [  0.790193070000000,  0.166666666666667,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 57    coordinates: [  0.290193070000000,  0.500000000000000,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 58    coordinates: [  0.790193070000000,  0.500000000000000,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 59    coordinates: [  0.290193070000000,  0.833333333333333,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 60    coordinates: [  0.790193070000000,  0.833333333333333,  0.532761920000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 61    coordinates: [  0.459806930000000,  0.000000000000000,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 62    coordinates: [  0.959806930000000,  0.000000000000000,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 63    coordinates: [  0.459806930000000,  0.333333333333333,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 64    coordinates: [  0.959806930000000,  0.333333333333333,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 65    coordinates: [  0.459806930000000,  0.666666666666667,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 66    coordinates: [  0.959806930000000,  0.666666666666667,  0.467238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 67    coordinates: [  0.459806930000000,  0.000000000000000,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 68    coordinates: [  0.959806930000000,  0.000000000000000,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 69    coordinates: [  0.459806930000000,  0.333333333333333,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 70    coordinates: [  0.959806930000000,  0.333333333333333,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 71    coordinates: [  0.459806930000000,  0.666666666666667,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 72    coordinates: [  0.959806930000000,  0.666666666666667,  0.967238080000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 73    coordinates: [  0.475318080000000,  0.166666666666667,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 74    coordinates: [  0.975318080000000,  0.166666666666667,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 75    coordinates: [  0.475318080000000,  0.500000000000000,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 76    coordinates: [  0.975318080000000,  0.500000000000000,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 77    coordinates: [  0.475318080000000,  0.833333333333333,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 78    coordinates: [  0.975318080000000,  0.833333333333333,  0.279480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 79    coordinates: [  0.475318080000000,  0.166666666666667,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 80    coordinates: [  0.975318080000000,  0.166666666666667,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 81    coordinates: [  0.475318080000000,  0.500000000000000,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 82    coordinates: [  0.975318080000000,  0.500000000000000,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 83    coordinates: [  0.475318080000000,  0.833333333333333,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 84    coordinates: [  0.975318080000000,  0.833333333333333,  0.779480225000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 85    coordinates: [  0.274681920000000,  0.000000000000000,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 86    coordinates: [  0.774681920000000,  0.000000000000000,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 87    coordinates: [  0.274681920000000,  0.333333333333333,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 88    coordinates: [  0.774681920000000,  0.333333333333333,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 89    coordinates: [  0.274681920000000,  0.666666666666667,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 90    coordinates: [  0.774681920000000,  0.666666666666667,  0.220519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 91    coordinates: [  0.274681920000000,  0.000000000000000,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 92    coordinates: [  0.774681920000000,  0.000000000000000,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 93    coordinates: [  0.274681920000000,  0.333333333333333,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 94    coordinates: [  0.774681920000000,  0.333333333333333,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 95    coordinates: [  0.274681920000000,  0.666666666666667,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 96    coordinates: [  0.774681920000000,  0.666666666666667,  0.720519775000000 ]    mass: 12.010700    reduced_to: 37  - symbol: Ca # 97    coordinates: [  0.149834685000000,  0.166666666666667,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 98    coordinates: [  0.649834685000000,  0.166666666666667,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 99    coordinates: [  0.149834685000000,  0.500000000000000,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 100    coordinates: [  0.649834685000000,  0.500000000000000,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 101    coordinates: [  0.149834685000000,  0.833333333333333,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 102    coordinates: [  0.649834685000000,  0.833333333333333,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 103    coordinates: [  0.149834685000000,  0.166666666666667,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 104    coordinates: [  0.649834685000000,  0.166666666666667,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 105    coordinates: [  0.149834685000000,  0.500000000000000,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 106    coordinates: [  0.649834685000000,  0.500000000000000,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 107    coordinates: [  0.149834685000000,  0.833333333333333,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 108    coordinates: [  0.649834685000000,  0.833333333333333,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 109    coordinates: [  0.100165315000000,  0.000000000000000,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 110    coordinates: [  0.600165315000000,  0.000000000000000,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 111    coordinates: [  0.100165315000000,  0.333333333333333,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 112    coordinates: [  0.600165315000000,  0.333333333333333,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 113    coordinates: [  0.100165315000000,  0.666666666666667,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 114    coordinates: [  0.600165315000000,  0.666666666666667,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 115    coordinates: [  0.100165315000000,  0.000000000000000,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 116    coordinates: [  0.600165315000000,  0.000000000000000,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 117    coordinates: [  0.100165315000000,  0.333333333333333,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 118    coordinates: [  0.600165315000000,  0.333333333333333,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 119    coordinates: [  0.100165315000000,  0.666666666666667,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 120    coordinates: [  0.600165315000000,  0.666666666666667,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 121    coordinates: [  0.399834685000000,  0.000000000000000,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 122    coordinates: [  0.899834685000000,  0.000000000000000,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 123    coordinates: [  0.399834685000000,  0.333333333333333,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 124    coordinates: [  0.899834685000000,  0.333333333333333,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 125    coordinates: [  0.399834685000000,  0.666666666666667,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 126    coordinates: [  0.899834685000000,  0.666666666666667,  0.126730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 127    coordinates: [  0.399834685000000,  0.000000000000000,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 128    coordinates: [  0.899834685000000,  0.000000000000000,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 129    coordinates: [  0.399834685000000,  0.333333333333333,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 130    coordinates: [  0.899834685000000,  0.333333333333333,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 131    coordinates: [  0.399834685000000,  0.666666666666667,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 132    coordinates: [  0.899834685000000,  0.666666666666667,  0.626730550000000 ]    mass: 40.078000    reduced_to: 97  - symbol: Ca # 133    coordinates: [  0.350165315000000,  0.166666666666667,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 134    coordinates: [  0.850165315000000,  0.166666666666667,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 135    coordinates: [  0.350165315000000,  0.500000000000000,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 136    coordinates: [  0.850165315000000,  0.500000000000000,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 137    coordinates: [  0.350165315000000,  0.833333333333333,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 138    coordinates: [  0.850165315000000,  0.833333333333333,  0.373269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 139    coordinates: [  0.350165315000000,  0.166666666666667,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 140    coordinates: [  0.850165315000000,  0.166666666666667,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 141    coordinates: [  0.350165315000000,  0.500000000000000,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 142    coordinates: [  0.850165315000000,  0.500000000000000,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 143    coordinates: [  0.350165315000000,  0.833333333333333,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109  - symbol: Ca # 144    coordinates: [  0.850165315000000,  0.833333333333333,  0.873269450000000 ]    mass: 40.078000    reduced_to: 109born_effective_charge:- # 1 (C)  - [ -1.189753170000000,  0.000000000000000,  0.112400180000000 ]  - [  0.000000000000000, -1.116690650000000, -0.000000000000000 ]  - [ -0.020150580000000,  0.000000000000000, -1.165405520000000 ]- # 2 (C)  - [ -1.189753170000000,  0.000000000000000,  0.112400180000000 ]  - [  0.000000000000000, -1.116690650000000, -0.000000000000000 ]  - [ -0.020150580000000,  0.000000000000000, -1.165405520000000 ]- # 3 (C)  - [ -1.063202770000000, -0.000000000000000, -0.121502050000000 ]  - [ -0.000000000000000, -1.173888770000000,  0.000000000000000 ]  - [ -0.060059250000000,  0.000000000000000, -1.163771700000000 ]- # 4 (C)  - [ -1.063202770000000, -0.000000000000000, -0.121502050000000 ]  - [ -0.000000000000000, -1.173888770000000,  0.000000000000000 ]  - [ -0.060059250000000,  0.000000000000000, -1.163771700000000 ]- # 5 (Ca)  - [  2.252955940000000,  0.000000000000000,  0.009101870000000 ]  - [  0.000000000000000,  2.290579420000000, -0.000000000000000 ]  - [  0.080209840000000, -0.000000000000000,  2.329177230000000 ]- # 6 (Ca)  - [  2.252955940000000,  0.000000000000000,  0.009101870000000 ]  - [  0.000000000000000,  2.290579420000000, -0.000000000000000 ]  - [  0.080209840000000, -0.000000000000000,  2.329177230000000 ]dielectric_constant:  - [  4.340346750000000,  0.000000000000000, -0.052937210000000 ]  - [  0.000000000000000,  3.723789190000000,  0.000000000000000 ]  - [ -0.052926780000000,  0.000000000000000,  4.251804600000000 ]displacements:- atom:    1  displacement:    [   0.0099999993022406,  0.0000000000000000,  0.0000037356642779 ]  forces:  - [  -0.3899879000000000,  0.0000000000000000, -0.3748943800000000 ]  - [  -0.0043974500000000,  0.0000000000000000, -0.0026266300000000 ]  - [  -0.0055421100000000,  0.0005581700000000, -0.0026600800000000 ]  - [  -0.0045619300000000, -0.0000578100000000, -0.0026019800000000 ]  - [  -0.0055421100000000, -0.0005581700000000, -0.0026600800000000 ]  - [  -0.0045619300000000,  0.0000578100000000, -0.0026019800000000 ]  - [  -0.0051105900000000,  0.0000000000000000, -0.0027460500000000 ]  - [  -0.0046925900000000,  0.0000000000000000, -0.0024634600000000 ]  - 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