# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f519c06c-3dea-4b77-96c9-44b7780e2d19/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 Ca2GeO4 / Pnma (62) / materials id 560647](https://mdr.nims.go.jp/datasets/0cd2bb1b-4b73-426f-aab5-240281aa995b)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    11.345582600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.743687600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.225025750000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.720588390000000,  0.750000000000000,  0.007257890000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.279411610000000,  0.250000000000000,  0.992742110000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.779411610000000,  0.250000000000000,  0.507257890000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.220588390000000,  0.750000000000000,  0.492742110000000 ]    mass: 40.078000  - symbol: Ca # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ge # 9    coordinates: [  0.095901510000000,  0.250000000000000,  0.430778690000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.404098490000000,  0.750000000000000,  0.930778690000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.904098490000000,  0.750000000000000,  0.569221310000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.595901510000000,  0.250000000000000,  0.069221310000000 ]    mass: 72.640000  - symbol: O  # 13    coordinates: [  0.547365750000000,  0.750000000000000,  0.785987140000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.336003390000000,  0.542167510000000,  0.781992650000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.836003390000000,  0.542167510000000,  0.718007350000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.592763270000000,  0.250000000000000,  0.734030820000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.047365750000000,  0.750000000000000,  0.714012860000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.163996610000000,  0.457832490000000,  0.281992650000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.663996610000000,  0.457832490000000,  0.218007350000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.407236730000000,  0.750000000000000,  0.265969180000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.336003390000000,  0.957832490000000,  0.781992650000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.907236730000000,  0.750000000000000,  0.234030820000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.452634250000000,  0.250000000000000,  0.214012860000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.836003390000000,  0.957832490000000,  0.718007350000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.663996610000000,  0.042167510000000,  0.218007350000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.952634250000000,  0.250000000000000,  0.285987140000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.163996610000000,  0.042167510000000,  0.281992650000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.092763270000000,  0.250000000000000,  0.765969180000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.088140030816928,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.148286821590016,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.191386616611411 ] # c*unit_cell:  lattice:  - [    11.345582600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.743687600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.225025750000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.720588390000000,  0.750000000000000,  0.007257890000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.279411610000000,  0.250000000000000,  0.992742110000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.779411610000000,  0.250000000000000,  0.507257890000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.220588390000000,  0.750000000000000,  0.492742110000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.095901510000000,  0.250000000000000,  0.430778690000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.404098490000000,  0.750000000000000,  0.930778690000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.904098490000000,  0.750000000000000,  0.569221310000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.595901510000000,  0.250000000000000,  0.069221310000000 ]    mass: 72.640000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.547365750000000,  0.750000000000000,  0.785987140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.336003390000000,  0.542167510000000,  0.781992650000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.836003390000000,  0.542167510000000,  0.718007350000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.592763270000000,  0.250000000000000,  0.734030820000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.047365750000000,  0.750000000000000,  0.714012860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.163996610000000,  0.457832490000000,  0.281992650000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.663996610000000,  0.457832490000000,  0.218007350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.407236730000000,  0.750000000000000,  0.265969180000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.336003390000000,  0.957832490000000,  0.781992650000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.907236730000000,  0.750000000000000,  0.234030820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.452634250000000,  0.250000000000000,  0.214012860000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.836003390000000,  0.957832490000000,  0.718007350000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.663996610000000,  0.042167510000000,  0.218007350000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.952634250000000,  0.250000000000000,  0.285987140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.163996610000000,  0.042167510000000,  0.281992650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.092763270000000,  0.250000000000000,  0.765969180000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [    11.345582600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.487375200000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.450051500000001 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.720588390000000,  0.375000000000000,  0.003628945000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.720588390000000,  0.875000000000000,  0.003628945000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.720588390000000,  0.375000000000000,  0.503628945000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.720588390000000,  0.875000000000000,  0.503628945000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 5    coordinates: [  0.279411610000000,  0.125000000000000,  0.496371055000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.279411610000000,  0.625000000000000,  0.496371055000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 7    coordinates: [  0.279411610000000,  0.125000000000000,  0.996371055000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 8    coordinates: [  0.279411610000000,  0.625000000000000,  0.996371055000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 9    coordinates: [  0.779411610000000,  0.125000000000000,  0.253628945000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.779411610000000,  0.625000000000000,  0.253628945000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 11    coordinates: [  0.779411610000000,  0.125000000000000,  0.753628945000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 12    coordinates: [  0.779411610000000,  0.625000000000000,  0.753628945000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 13    coordinates: [  0.220588390000000,  0.375000000000000,  0.246371055000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 14    coordinates: [  0.220588390000000,  0.875000000000000,  0.246371055000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 15    coordinates: [  0.220588390000000,  0.375000000000000,  0.746371055000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 16    coordinates: [  0.220588390000000,  0.875000000000000,  0.746371055000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 17    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 18    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 26    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 28    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 29  - symbol: Ca # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 29  - symbol: Ca # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 29  - symbol: Ca # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 29  - symbol: Ge # 33    coordinates: [  0.095901510000000,  0.125000000000000,  0.215389345000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.095901510000000,  0.625000000000000,  0.215389345000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 35    coordinates: [  0.095901510000000,  0.125000000000000,  0.715389345000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 36    coordinates: [  0.095901510000000,  0.625000000000000,  0.715389345000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 37    coordinates: [  0.404098490000000,  0.375000000000000,  0.465389345000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.404098490000000,  0.875000000000000,  0.465389345000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 39    coordinates: [  0.404098490000000,  0.375000000000000,  0.965389345000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 40    coordinates: [  0.404098490000000,  0.875000000000000,  0.965389345000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 41    coordinates: [  0.904098490000000,  0.375000000000000,  0.284610655000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 42    coordinates: [  0.904098490000000,  0.875000000000000,  0.284610655000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 43    coordinates: [  0.904098490000000,  0.375000000000000,  0.784610655000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 44    coordinates: [  0.904098490000000,  0.875000000000000,  0.784610655000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 45    coordinates: [  0.595901510000000,  0.125000000000000,  0.034610655000000 ]    mass: 72.640000    reduced_to: 45  - symbol: Ge # 46    coordinates: [  0.595901510000000,  0.625000000000000,  0.034610655000000 ]    mass: 72.640000    reduced_to: 45  - symbol: Ge # 47    coordinates: [  0.595901510000000,  0.125000000000000,  0.534610655000000 ]    mass: 72.640000    reduced_to: 45  - symbol: Ge # 48    coordinates: [  0.595901510000000,  0.625000000000000,  0.534610655000000 ]    mass: 72.640000    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.547365750000000,  0.375000000000000,  0.392993570000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.547365750000000,  0.875000000000000,  0.392993570000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.547365750000000,  0.375000000000000,  0.892993570000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.547365750000000,  0.875000000000000,  0.892993570000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.336003390000000,  0.271083755000000,  0.390996325000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.336003390000000,  0.771083755000000,  0.390996325000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.336003390000000,  0.271083755000000,  0.890996325000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.336003390000000,  0.771083755000000,  0.890996325000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.836003390000000,  0.271083755000000,  0.359003675000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.836003390000000,  0.771083755000000,  0.359003675000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.836003390000000,  0.271083755000000,  0.859003675000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.836003390000000,  0.771083755000000,  0.859003675000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.592763270000000,  0.125000000000000,  0.367015410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.592763270000000,  0.625000000000000,  0.367015410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.592763270000000,  0.125000000000000,  0.867015410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.592763270000000,  0.625000000000000,  0.867015410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.047365750000000,  0.375000000000000,  0.357006430000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.047365750000000,  0.875000000000000,  0.357006430000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.047365750000000,  0.375000000000000,  0.857006430000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.047365750000000,  0.875000000000000,  0.857006430000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.163996610000000,  0.228916245000000,  0.140996325000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.163996610000000,  0.728916245000000,  0.140996325000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.163996610000000,  0.228916245000000,  0.640996325000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.163996610000000,  0.728916245000000,  0.640996325000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.663996610000000,  0.228916245000000,  0.109003675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.663996610000000,  0.728916245000000,  0.109003675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.663996610000000,  0.228916245000000,  0.609003675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.663996610000000,  0.728916245000000,  0.609003675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.407236730000000,  0.375000000000000,  0.132984590000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.407236730000000,  0.875000000000000,  0.132984590000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.407236730000000,  0.375000000000000,  0.632984590000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.407236730000000,  0.875000000000000,  0.632984590000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.336003390000000,  0.478916245000000,  0.390996325000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.336003390000000,  0.978916245000000,  0.390996325000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.336003390000000,  0.478916245000000,  0.890996325000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.336003390000000,  0.978916245000000,  0.890996325000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.907236730000000,  0.375000000000000,  0.117015410000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.907236730000000,  0.875000000000000,  0.117015410000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.907236730000000,  0.375000000000000,  0.617015410000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.907236730000000,  0.875000000000000,  0.617015410000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.452634250000000,  0.125000000000000,  0.107006430000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.452634250000000,  0.625000000000000,  0.107006430000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.452634250000000,  0.125000000000000,  0.607006430000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.452634250000000,  0.625000000000000,  0.607006430000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.836003390000000,  0.478916245000000,  0.359003675000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.836003390000000,  0.978916245000000,  0.359003675000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.836003390000000,  0.478916245000000,  0.859003675000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.836003390000000,  0.978916245000000,  0.859003675000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 97    coordinates: [  0.663996610000000,  0.021083755000000,  0.109003675000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.663996610000000,  0.521083755000000,  0.109003675000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.663996610000000,  0.021083755000000,  0.609003675000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.663996610000000,  0.521083755000000,  0.609003675000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.952634250000000,  0.125000000000000,  0.142993570000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 102    coordinates: [  0.952634250000000,  0.625000000000000,  0.142993570000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 103    coordinates: [  0.952634250000000,  0.125000000000000,  0.642993570000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 104    coordinates: [  0.952634250000000,  0.625000000000000,  0.642993570000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 105    coordinates: [  0.163996610000000,  0.021083755000000,  0.140996325000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.163996610000000,  0.521083755000000,  0.140996325000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.163996610000000,  0.021083755000000,  0.640996325000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.163996610000000,  0.521083755000000,  0.640996325000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.092763270000000,  0.125000000000000,  0.382984590000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.092763270000000,  0.625000000000000,  0.382984590000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.092763270000000,  0.125000000000000,  0.882984590000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.092763270000000,  0.625000000000000,  0.882984590000000 ]    mass: 15.999400    reduced_to: 109born_effective_charge:- # 1 (Ca)  - [  2.718825610000000,  0.000000000000000, -0.062361090000000 ]  - [  0.000000000000000,  2.429994640000000,  0.000000000000000 ]  - [  0.082264350000000,  0.000000000000000,  2.104403530000000 ]- # 2 (Ca)  - [  2.718825610000000,  0.000000000000000, -0.062361090000000 ]  - [  0.000000000000000,  2.429994640000000,  0.000000000000000 ]  - [  0.082264350000000,  0.000000000000000,  2.104403530000000 ]- # 3 (Ca)  - [  2.718825610000000,  0.000000000000000,  0.062361090000000 ]  - [  0.000000000000000,  2.429994640000000,  0.000000000000000 ]  - [ -0.082264350000000,  0.000000000000000,  2.104403530000000 ]- # 4 (Ca)  - [  2.718825610000000,  0.000000000000000,  0.062361090000000 ]  - [  0.000000000000000,  2.429994640000000,  0.000000000000000 ]  - [ -0.082264350000000,  0.000000000000000,  2.104403530000000 ]- # 5 (Ca)  - [  1.968985970000000, -0.438274890000000, -0.142739500000000 ]  - [ -0.410386390000000,  2.411117800000000,  0.324270490000000 ]  - [  0.006102600000000,  0.039464160000000,  2.645029760000000 ]- # 6 (Ca)  - [  1.968985970000000,  0.438274890000000,  0.142739500000000 ]  - [  0.410386390000000,  2.411117800000000,  0.324270490000000 ]  - [ -0.006102600000000,  0.039464160000000,  2.645029760000000 ]- # 7 (Ca)  - [  1.968985970000000, -0.438274890000000,  0.142739500000000 ]  - [ -0.410386390000000,  2.411117800000000, -0.324270490000000 ]  - [ -0.006102600000000, -0.039464160000000,  2.645029760000000 ]- # 8 (Ca)  - [  1.968985970000000,  0.438274890000000, -0.142739500000000 ]  - [  0.410386390000000,  2.411117800000000, -0.324270490000000 ]  - [  0.006102600000000, -0.039464160000000,  2.645029760000000 ]- # 9 (Ge)  - [  2.614268540000000,  0.000000000000000, -0.029464340000000 ]  - [  0.000000000000000,  2.869279890000000,  0.000000000000000 ]  - [  0.030030660000000,  0.000000000000000,  3.194596540000000 ]- # 10 (Ge)  - [  2.614268540000000,  0.000000000000000,  0.029464340000000 ]  - [  0.000000000000000,  2.869279890000000,  0.000000000000000 ]  - [ -0.030030660000000,  0.000000000000000,  3.194596540000001 ]- # 11 (Ge)  - [  2.614268540000000,  0.000000000000000, -0.029464340000000 ]  - [  0.000000000000000,  2.869279890000000,  0.000000000000000 ]  - [  0.030030660000000,  0.000000000000000,  3.194596540000001 ]- # 12 (Ge)  - [  2.614268540000000,  0.000000000000000,  0.029464340000000 ]  - [  0.000000000000000,  2.869279890000000,  0.000000000000000 ]  - [ -0.030030660000000,  0.000000000000000,  3.194596540000001 ]- # 13 (O)  - [ -2.284939380000000,  0.000000000000000,  0.089805110000000 ]  - [  0.000000000000000, -1.710531750000000,  0.000000000000000 ]  - [ -0.030370650000000,  0.000000000000000, -1.862557140000000 ]- # 14 (O)  - [ -1.731374000000000, -0.258965460000000, -0.087954880000000 ]  - [ -0.229360900000000, -2.194529880000000, -0.048505260000000 ]  - [ -0.004726470000000,  0.025615330000000, -1.721671430000000 ]- # 15 (O)  - [ -1.731374000000000, -0.258965460000000,  0.087954880000000 ]  - [ -0.229360900000000, -2.194529880000000,  0.048505260000000 ]  - [  0.004726470000000, -0.025615330000000, -1.721671430000000 ]- # 16 (O)  - [ -1.554392730000000,  0.000000000000000, -0.048405660000000 ]  - [  0.000000000000000, -1.610800830000000,  0.000000000000000 ]  - [ -0.093221630000000,  0.000000000000000, -2.638129820000000 ]- # 17 (O)  - [ -2.284939380000000,  0.000000000000000, -0.089805110000000 ]  - [  0.000000000000000, -1.710531750000000,  0.000000000000000 ]  - [  0.030370650000000,  0.000000000000000, -1.862557140000000 ]- # 18 (O)  - [ -1.731374000000000, -0.258965460000000,  0.087954880000000 ]  - [ -0.229360900000000, -2.194529880000000,  0.048505260000000 ]  - [  0.004726470000000, -0.025615330000000, -1.721671430000000 ]- # 19 (O)  - [ -1.731374000000000, -0.258965460000000, -0.087954880000000 ]  - [ -0.229360900000000, -2.194529880000000, -0.048505260000000 ]  - [ -0.004726470000000,  0.025615330000000, -1.721671430000000 ]- # 20 (O)  - [ -1.554392730000000,  0.000000000000000, -0.048405660000000 ]  - [  0.000000000000000, -1.610800830000000,  0.000000000000000 ]  - [ -0.093221630000000,  0.000000000000000, -2.638129820000000 ]- # 21 (O)  - [ -1.731374000000000,  0.258965460000000, -0.087954880000000 ]  - [  0.229360900000000, -2.194529880000000,  0.048505260000000 ]  - [ -0.004726470000000, -0.025615330000000, -1.721671430000000 ]- # 22 (O)  - [ -1.554392730000000,  0.000000000000000,  0.048405660000000 ]  - [  0.000000000000000, -1.610800830000000,  0.000000000000000 ]  - [  0.093221630000000,  0.000000000000000, -2.638129820000000 ]- # 23 (O)  - [ -2.284939380000000,  0.000000000000000,  0.089805110000000 ]  - [  0.000000000000000, -1.710531750000000,  0.000000000000000 ]  - [ -0.030370650000000,  0.000000000000000, -1.862557140000000 ]- # 24 (O)  - [ -1.731374000000000,  0.258965460000000,  0.087954880000000 ]  - [  0.229360900000000, -2.194529880000000, -0.048505260000000 ]  - [  0.004726470000000,  0.025615330000000, -1.721671430000000 ]- # 25 (O)  - [ -1.731374000000000,  0.258965460000000, -0.087954880000000 ]  - [  0.229360900000000, -2.194529880000000,  0.048505260000000 ]  - [ -0.004726470000000, -0.025615330000000, -1.721671430000000 ]- # 26 (O)  - [ -2.284939380000000,  0.000000000000000, -0.089805110000000 ]  - [  0.000000000000000, -1.710531750000000,  0.000000000000000 ]  - [  0.030370650000000,  0.000000000000000, -1.862557140000000 ]- # 27 (O)  - [ -1.731374000000000,  0.258965460000000,  0.087954880000000 ]  - [  0.229360900000000, -2.194529880000000, -0.048505260000000 ]  - [  0.004726470000000,  0.025615330000000, -1.721671430000000 ]- # 28 (O)  - [ -1.554392730000000,  0.000000000000000,  0.048405660000000 ]  - [  0.000000000000000, -1.610800830000000,  0.000000000000000 ]  - [  0.093221630000000,  0.000000000000000, -2.638129820000000 ]dielectric_constant:  - [  3.147150350000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.234123870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.335955400000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0958473100000000,  0.0000000000000000,  0.0012756600000000 ]  - [  -0.0016929700000000,  0.0000000000000000,  0.0016577900000000 ]  - [  -0.0044479300000000,  0.0000000000000000,  0.0011666700000000 ]  - [  -0.0010988300000000,  0.0000000000000000,  0.0010140900000000 ]  - [   0.0019148200000000,  0.0002672700000000, -0.0011274400000000 ]  - [   0.0019148200000000, -0.0002672700000000, -0.0011274400000000 ]  - [   0.0031533700000000,  0.0013075100000000, -0.0016028900000000 ]  - [   0.0031533700000000, -0.0013075100000000, -0.0016028900000000 ]  - [  -0.0029459200000000, -0.0013095300000000,  0.0002749800000000 ]  - [  -0.0029459200000000,  0.0013095300000000,  0.0002749800000000 ]  - [  -0.0029379900000000, -0.0031254400000000,  0.0000653800000000 ]  - [  -0.0029379900000000,  0.0031254400000000,  0.0000653800000000 ]  - [   0.0050089300000000,  0.0000000000000000, -0.0019737400000000 ]  - [   0.0003944800000000,  0.0000000000000000, -0.0010208100000000 ]  - [   0.0046430000000000,  0.0000000000000000, -0.0004415500000000 ]  - [   0.0004776300000000,  0.0000000000000000, -0.0009042300000000 ]  - [   0.0019024700000000,  0.0034304600000000, -0.0051464700000000 ]  - [   0.0003112600000000, -0.0007019900000000, -0.0007367800000000 ]  - [   0.0012614200000000,  0.0052911900000000,  0.0065832600000000 ]  - [   0.0001804100000000, -0.0008616500000000,  0.0005544500000000 ]  - [   0.0000482600000000, -0.0010665400000000, -0.0000071800000000 ]  - [   0.0114417600000000,  0.0086904700000000, -0.0003891300000000 ]  - [  -0.0000383100000000, -0.0006469700000000, -0.0002060300000000 ]  - [   0.0013369700000000,  0.0018165200000000,  0.0002912100000000 ]  - [   0.0114417600000000, -0.0086904700000000, -0.0003891300000000 ]  - [   0.0000482600000000,  0.0010665400000000, -0.0000071800000000 ]  - [   0.0013369700000000, -0.0018165200000000,  0.0002912100000000 ]  - [  -0.0000383100000000,  0.0006469700000000, -0.0002060300000000 ]  - [   0.0003112600000000,  0.0007019900000000, -0.0007367800000000 ]  - [   0.0019024700000000, -0.0034304600000000, -0.0051464700000000 ]  - [   0.0001804100000000,  0.0008616500000000,  0.0005544500000000 ]  - [   0.0012614200000000, -0.0052911900000000,  0.0065832600000000 ]  - [   0.0019285100000000, -0.0011955100000000, -0.0007350900000000 ]  - [   0.0019285100000000,  0.0011955100000000, -0.0007350900000000 ]  - [   0.0019445200000000, -0.0006864800000000, -0.0018680500000000 ]  - [   0.0019445200000000,  0.0006864800000000, -0.0018680500000000 ]  - [   0.0006731600000000,  0.0000000000000000, -0.0000855400000000 ]  - [   0.0002036600000000,  0.0000000000000000, -0.0009682600000000 ]  - [   0.0214604900000000,  0.0000000000000000, -0.0013583000000000 ]  - [   0.0003758900000000,  0.0000000000000000, -0.0009543800000000 ]  - [   0.0004856300000000,  0.0000000000000000,  0.0179766700000000 ]  - [  -0.0006706400000000,  0.0000000000000000,  0.0011665100000000 ]  - [   0.0124485700000000,  0.0000000000000000, -0.0167173400000000 ]  - [  -0.0003026000000000,  0.0000000000000000,  0.0009820900000000 ]  - [   0.0011919500000000,  0.0071424800000000,  0.0009080400000000 ]  - [   0.0011919500000000, -0.0071424800000000,  0.0009080400000000 ]  - [  -0.0012003700000000,  0.0000200500000000,  0.0007378800000000 ]  - [  -0.0012003700000000, -0.0000200500000000,  0.0007378800000000 ]  - [  -0.0001287000000000,  0.0000000000000000,  0.0020533400000000 ]  - [  -0.0007626000000000,  0.0000000000000000,  0.0008134300000000 ]  - [   0.0186481600000000,  0.0000000000000000,  0.0101358100000000 ]  - [  -0.0008541800000000,  0.0000000000000000,  0.0003927200000000 ]  - [  -0.0011664500000000, -0.0004813200000000,  0.0012047000000000 ]  - [  -0.0003691700000000,  0.0000260400000000,  0.0009611000000000 ]  - [  -0.0053930900000000, -0.0030617000000000, -0.0003467400000000 ]  - [  -0.0004543000000000,  0.0001881900000000,  0.0007601200000000 ]  - [   0.0021240300000000,  0.0024928600000000, -0.0039358500000000 ]  - [   0.0006835600000000, -0.0000205100000000, -0.0008570800000000 ]  - [   0.0067352800000000,  0.0012130500000000,  0.0003163100000000 ]  - [   0.0006572900000000, -0.0005260400000000, -0.0012177600000000 ]  - [   0.0010978400000000, -0.0004264000000000,  0.0010131400000000 ]  - [   0.0010978400000000,  0.0004264000000000,  0.0010131400000000 ]  - [   0.0013520400000000, -0.0025722300000000, -0.0011718500000000 ]  - [   0.0013520400000000,  0.0025722300000000, -0.0011718500000000 ]  - [  -0.0041375900000000,  0.0000000000000000, -0.0035604100000000 ]  - [  -0.0007552800000000,  0.0000000000000000, -0.0002113800000000 ]  - [  -0.0061604000000000,  0.0000000000000000,  0.0012673600000000 ]  - [  -0.0008937400000000,  0.0000000000000000, -0.0001925500000000 ]  - [  -0.0029200100000000,  0.0007139900000000,  0.0005227000000000 ]  - [  -0.0011639300000000, -0.0005915000000000,  0.0012432100000000 ]  - [  -0.0017650200000000,  0.0000823200000000,  0.0008378500000000 ]  - [  -0.0008894100000000, -0.0004834400000000,  0.0012318900000000 ]  - [   0.0077883400000000,  0.0007469200000000, -0.0020742900000000 ]  - [   0.0005935400000000,  0.0021218000000000, -0.0003105300000000 ]  - [   0.0021371900000000,  0.0000980600000000, -0.0014019900000000 ]  - [   0.0008285200000000,  0.0000565800000000, -0.0006051800000000 ]  - [  -0.0068459000000000,  0.0000000000000000,  0.0038866000000000 ]  - [  -0.0007755500000000,  0.0000000000000000, -0.0000502100000000 ]  - [  -0.0018369200000000,  0.0000000000000000, -0.0021091800000000 ]  - [  -0.0006732100000000,  0.0000000000000000, -0.0003079300000000 ]  - [  -0.0011664500000000,  0.0004813200000000,  0.0012047000000000 ]  - [  -0.0003691700000000, -0.0000260400000000,  0.0009611000000000 ]  - [  -0.0053930900000000,  0.0030617000000000, -0.0003467400000000 ]  - [  -0.0004543000000000, -0.0001881900000000,  0.0007601200000000 ]  - [   0.0073936200000000,  0.0000000000000000, -0.0020350100000000 ]  - [   0.0002443000000000,  0.0000000000000000, -0.0000432600000000 ]  - [  -0.0011646900000000,  0.0000000000000000,  0.0040998100000000 ]  - [  -0.0000364400000000,  0.0000000000000000,  0.0001392400000000 ]  - [  -0.0001290100000000, -0.0015459800000000, -0.0000195400000000 ]  - [  -0.0001290100000000,  0.0015459800000000, -0.0000195400000000 ]  - [   0.0008211200000000, -0.0010680500000000, -0.0016627100000000 ]  - [   0.0008211200000000,  0.0010680500000000, -0.0016627100000000 ]  - [   0.0021240300000000, -0.0024928600000000, -0.0039358500000000 ]  - [   0.0006835600000000,  0.0000205100000000, -0.0008570800000000 ]  - [   0.0067352800000000, -0.0012130500000000,  0.0003163100000000 ]  - [   0.0006572900000000,  0.0005260400000000, -0.0012177600000000 ]  - [   0.0005935400000000, -0.0021218000000000, -0.0003105300000000 ]  - [   0.0077883400000000, -0.0007469200000000, -0.0020742900000000 ]  - [   0.0008285200000000, -0.0000565800000000, -0.0006051800000000 ]  - [   0.0021371900000000, -0.0000980600000000, -0.0014019900000000 ]  - [   0.0002569700000000,  0.0022108300000000, -0.0007510600000000 ]  - [   0.0002569700000000, -0.0022108300000000, -0.0007510600000000 ]  - [   0.0001375200000000,  0.0011357700000000,  0.0007374000000000 ]  - [   0.0001375200000000, -0.0011357700000000,  0.0007374000000000 ]  - [  -0.0011639300000000,  0.0005915000000000,  0.0012432100000000 ]  - 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