# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71bae994-e42c-4cf6-a4bd-2679df47beb5/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 Ca3Er3Ge2BO13 / Pnn2 (34) / materials id 41109](https://mdr.nims.go.jp/datasets/22ea0066-64a3-4ce3-a4bc-969a62c517ed)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnn2"  number: 34  Hall_symbol: "P 2 -2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.303542560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.315017950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.353043339999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.003919990000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.503919990000000 ]    mass: 10.811000  - symbol: Ca # 3    coordinates: [  0.728699530000000,  0.770138840000000,  0.502054430000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.230898830000000 ]    mass: 40.078000  - symbol: Ca # 5    coordinates: [  0.771300470000000,  0.270138840000000,  0.002054430000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.730898830000000 ]    mass: 40.078000  - symbol: Ca # 7    coordinates: [  0.228699530000000,  0.729861160000000,  0.002054430000000 ]    mass: 40.078000  - symbol: Ca # 8    coordinates: [  0.271300470000000,  0.229861160000000,  0.502054430000000 ]    mass: 40.078000  - symbol: Er # 9    coordinates: [  0.227357730000000,  0.273099490000000,  0.001665500000000 ]    mass: 167.259000  - symbol: Er # 10    coordinates: [  0.727357730000000,  0.226900510000000,  0.501665500000000 ]    mass: 167.259000  - symbol: Er # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.274451590000000 ]    mass: 167.259000  - symbol: Er # 12    coordinates: [  0.272642270000000,  0.773099490000000,  0.501665500000000 ]    mass: 167.259000  - symbol: Er # 13    coordinates: [  0.772642270000000,  0.726900510000000,  0.001665500000000 ]    mass: 167.259000  - symbol: Er # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.774451590000000 ]    mass: 167.259000  - symbol: Ge # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.247275700000000 ]    mass: 72.640000  - symbol: Ge # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.747275700000000 ]    mass: 72.640000  - symbol: Ge # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.745624940000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.245624940000000 ]    mass: 72.640000  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.992127810000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.008138410000000,  0.200521580000000,  0.846965960000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.492127810000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.802532330000000,  0.008182020000000,  0.647417390000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.991861590000000,  0.799478420000000,  0.846965960000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.491861590000000,  0.700521580000000,  0.346965960000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.833724220000000,  0.493583070000000,  0.423932810000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.302532330000000,  0.491817980000000,  0.147417390000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.697467670000000,  0.508182020000000,  0.147417390000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.508138410000000,  0.299478420000000,  0.346965960000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.494546230000000,  0.164252680000000,  0.089187460000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.666275780000000,  0.993583070000000,  0.923932810000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.333724220000000,  0.006416930000000,  0.923932810000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.197467670000000,  0.991817980000000,  0.647417390000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.802215920000000,  0.013295320000000,  0.343780830000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.505453770000000,  0.835747320000000,  0.089187460000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.486089510000000,  0.694754630000000,  0.647875620000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.005453770000000,  0.664252680000000,  0.589187460000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.697784080000000,  0.513295320000000,  0.843780830000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.166275780000000,  0.506416930000000,  0.423932810000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.302215920000000,  0.486704680000000,  0.843780830000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.994546230000000,  0.335747320000000,  0.589187460000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.513910490000000,  0.305245370000000,  0.647875620000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.013910490000000,  0.194754630000000,  0.147875620000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.197784080000000,  0.986704680000000,  0.343780830000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.986089510000000,  0.805245370000000,  0.147875620000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.136919856601753,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.136705064407942,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.096589955934638 ] # c*unit_cell:  lattice:  - [     7.303542560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.315017950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.353043339999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.003919990000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.503919990000000 ]    mass: 10.811000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.728699530000000,  0.770138840000000,  0.502054430000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.230898830000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.771300470000000,  0.270138840000000,  0.002054430000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.730898830000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.228699530000000,  0.729861160000000,  0.002054430000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.271300470000000,  0.229861160000000,  0.502054430000000 ]    mass: 40.078000    reduced_to: 8  - symbol: Er # 9    coordinates: [  0.227357730000000,  0.273099490000000,  0.001665500000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 10    coordinates: [  0.727357730000000,  0.226900510000000,  0.501665500000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.274451590000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 12    coordinates: [  0.272642270000000,  0.773099490000000,  0.501665500000000 ]    mass: 167.259000    reduced_to: 12  - symbol: Er # 13    coordinates: [  0.772642270000000,  0.726900510000000,  0.001665500000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.774451590000000 ]    mass: 167.259000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.247275700000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.747275700000000 ]    mass: 72.640000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.745624940000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.245624940000000 ]    mass: 72.640000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.992127810000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.008138410000000,  0.200521580000000,  0.846965960000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.492127810000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.802532330000000,  0.008182020000000,  0.647417390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.991861590000000,  0.799478420000000,  0.846965960000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.491861590000000,  0.700521580000000,  0.346965960000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.833724220000000,  0.493583070000000,  0.423932810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.302532330000000,  0.491817980000000,  0.147417390000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.697467670000000,  0.508182020000000,  0.147417390000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.508138410000000,  0.299478420000000,  0.346965960000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.494546230000000,  0.164252680000000,  0.089187460000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.666275780000000,  0.993583070000000,  0.923932810000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.333724220000000,  0.006416930000000,  0.923932810000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.197467670000000,  0.991817980000000,  0.647417390000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.802215920000000,  0.013295320000000,  0.343780830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.505453770000000,  0.835747320000000,  0.089187460000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.486089510000000,  0.694754630000000,  0.647875620000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.005453770000000,  0.664252680000000,  0.589187460000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.697784080000000,  0.513295320000000,  0.843780830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.166275780000000,  0.506416930000000,  0.423932810000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.302215920000000,  0.486704680000000,  0.843780830000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.994546230000000,  0.335747320000000,  0.589187460000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.513910490000000,  0.305245370000000,  0.647875620000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.013910490000000,  0.194754630000000,  0.147875620000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.197784080000000,  0.986704680000000,  0.343780830000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.986089510000000,  0.805245370000000,  0.147875620000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    14.607085120000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.315017950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.353043339999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.003919990000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.003919990000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.503919990000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.503919990000000 ]    mass: 10.811000    reduced_to: 3  - symbol: Ca # 5    coordinates: [  0.364349765000000,  0.770138840000000,  0.502054430000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.864349765000000,  0.770138840000000,  0.502054430000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.230898830000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.230898830000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 9    coordinates: [  0.385650235000000,  0.270138840000000,  0.002054430000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.885650235000000,  0.270138840000000,  0.002054430000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 11    coordinates: [  0.250000000000000,  0.000000000000000,  0.730898830000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 12    coordinates: [  0.750000000000000,  0.000000000000000,  0.730898830000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 13    coordinates: [  0.114349765000000,  0.729861160000000,  0.002054430000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 14    coordinates: [  0.614349765000000,  0.729861160000000,  0.002054430000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 15    coordinates: [  0.135650235000000,  0.229861160000000,  0.502054430000000 ]    mass: 40.078000    reduced_to: 15  - symbol: Ca # 16    coordinates: [  0.635650235000000,  0.229861160000000,  0.502054430000000 ]    mass: 40.078000    reduced_to: 15  - symbol: Er # 17    coordinates: [  0.113678865000000,  0.273099490000000,  0.001665500000000 ]    mass: 167.259000    reduced_to: 17  - symbol: Er # 18    coordinates: [  0.613678865000000,  0.273099490000000,  0.001665500000000 ]    mass: 167.259000    reduced_to: 17  - symbol: Er # 19    coordinates: [  0.363678865000000,  0.226900510000000,  0.501665500000000 ]    mass: 167.259000    reduced_to: 19  - symbol: Er # 20    coordinates: [  0.863678865000000,  0.226900510000000,  0.501665500000000 ]    mass: 167.259000    reduced_to: 19  - symbol: Er # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.274451590000000 ]    mass: 167.259000    reduced_to: 21  - symbol: Er # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.274451590000000 ]    mass: 167.259000    reduced_to: 21  - symbol: Er # 23    coordinates: [  0.136321135000000,  0.773099490000000,  0.501665500000000 ]    mass: 167.259000    reduced_to: 23  - symbol: Er # 24    coordinates: [  0.636321135000000,  0.773099490000000,  0.501665500000000 ]    mass: 167.259000    reduced_to: 23  - symbol: Er # 25    coordinates: [  0.386321135000000,  0.726900510000000,  0.001665500000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 26    coordinates: [  0.886321135000000,  0.726900510000000,  0.001665500000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.774451590000000 ]    mass: 167.259000    reduced_to: 27  - symbol: Er # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.774451590000000 ]    mass: 167.259000    reduced_to: 27  - symbol: Ge # 29    coordinates: [  0.250000000000000,  0.500000000000000,  0.247275700000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.750000000000000,  0.500000000000000,  0.247275700000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.747275700000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.747275700000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 33    coordinates: [  0.250000000000000,  0.500000000000000,  0.745624940000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.750000000000000,  0.500000000000000,  0.745624940000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.245624940000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.245624940000000 ]    mass: 72.640000    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.992127810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.992127810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.004069205000000,  0.200521580000000,  0.846965960000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.504069205000000,  0.200521580000000,  0.846965960000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.492127810000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.492127810000000 ]    mass: 15.999400    reduced_to: 41  - 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