# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a3ff996-09cd-427a-af4d-b05a91d0d841/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 Ho2Si2O7 / Pnma (62) / materials id 18662](https://mdr.nims.go.jp/datasets/975d7636-f844-4140-9762-6fd82af01c90)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    13.544746340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.071580830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.012278210000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.102384000000000,  0.250000000000000,  0.844452690000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.897616000000000,  0.750000000000000,  0.155547310000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.602384000000000,  0.250000000000000,  0.655547310000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.397616000000000,  0.750000000000000,  0.344452690000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.048406690000000,  0.421856410000000,  0.293012090000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.951593310000000,  0.921856410000000,  0.706987910000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.548406690000000,  0.421856410000000,  0.206987910000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.451593310000000,  0.921856410000000,  0.793012090000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.048406690000000,  0.078143590000000,  0.293012090000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.951593310000000,  0.578143590000000,  0.706987910000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.548406690000000,  0.078143590000000,  0.206987910000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.451593310000000,  0.578143590000000,  0.793012090000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.919951940000000,  0.250000000000000,  0.063987510000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.080048060000000,  0.750000000000000,  0.936012490000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.419951940000000,  0.250000000000000,  0.436012490000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.580048060000000,  0.750000000000000,  0.563987510000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.734219010000000,  0.582970100000000,  0.492593340000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.265780990000000,  0.082970100000000,  0.507406660000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.234219010000000,  0.582970100000000,  0.007406660000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.765780990000000,  0.082970100000000,  0.992593340000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.734219010000000,  0.917029900000000,  0.492593340000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.265780990000000,  0.417029900000000,  0.507406660000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.234219010000000,  0.917029900000000,  0.007406660000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.765780990000000,  0.417029900000000,  0.992593340000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.655589650000000,  0.750000000000000,  0.063486020000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.344410350000000,  0.250000000000000,  0.936513980000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.155589650000000,  0.750000000000000,  0.436513980000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.844410350000000,  0.250000000000000,  0.563486020000000 ]    mass: 15.999400  - symbol: Si # 29    coordinates: [  0.042351410000000,  0.250000000000000,  0.125217540000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.957648590000000,  0.750000000000000,  0.874782460000000 ]    mass: 28.085500  - symbol: Si # 31    coordinates: [  0.542351410000000,  0.250000000000000,  0.374782460000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.457648590000000,  0.750000000000000,  0.625217540000000 ]    mass: 28.085500  - symbol: Si # 33    coordinates: [  0.817074580000000,  0.250000000000000,  0.877520510000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.182925420000000,  0.750000000000000,  0.122479490000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.317074580000000,  0.250000000000000,  0.622479490000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.682925420000000,  0.750000000000000,  0.377520510000000 ]    mass: 28.085500  - symbol: Ho # 37    coordinates: [  0.624923860000000,  0.511480910000000,  0.837534030000000 ]    mass: 164.930320  - symbol: Ho # 38    coordinates: [  0.375076140000000,  0.011480910000000,  0.162465970000000 ]    mass: 164.930320  - symbol: Ho # 39    coordinates: [  0.124923860000000,  0.511480910000000,  0.662465970000000 ]    mass: 164.930320  - symbol: Ho # 40    coordinates: [  0.875076140000000,  0.011480910000000,  0.337534030000000 ]    mass: 164.930320  - symbol: Ho # 41    coordinates: [  0.624923860000000,  0.988519090000000,  0.837534030000000 ]    mass: 164.930320  - symbol: Ho # 42    coordinates: [  0.375076140000000,  0.488519090000000,  0.162465970000000 ]    mass: 164.930320  - symbol: Ho # 43    coordinates: [  0.124923860000000,  0.988519090000000,  0.662465970000000 ]    mass: 164.930320  - symbol: Ho # 44    coordinates: [  0.875076140000000,  0.488519090000000,  0.337534030000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.073829363422394,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.123891468234234,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.199510074681190 ] # c*unit_cell:  lattice:  - [    13.544746340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.071580830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.012278210000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.102384000000000,  0.250000000000000,  0.844452690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.897616000000000,  0.750000000000000,  0.155547310000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.602384000000000,  0.250000000000000,  0.655547310000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.397616000000000,  0.750000000000000,  0.344452690000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.048406690000000,  0.421856410000000,  0.293012090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.951593310000000,  0.921856410000000,  0.706987910000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.548406690000000,  0.421856410000000,  0.206987910000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.451593310000000,  0.921856410000000,  0.793012090000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.048406690000000,  0.078143590000000,  0.293012090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.951593310000000,  0.578143590000000,  0.706987910000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.548406690000000,  0.078143590000000,  0.206987910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.451593310000000,  0.578143590000000,  0.793012090000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.919951940000000,  0.250000000000000,  0.063987510000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.080048060000000,  0.750000000000000,  0.936012490000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.419951940000000,  0.250000000000000,  0.436012490000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.580048060000000,  0.750000000000000,  0.563987510000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.734219010000000,  0.582970100000000,  0.492593340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.265780990000000,  0.082970100000000,  0.507406660000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.234219010000000,  0.582970100000000,  0.007406660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.765780990000000,  0.082970100000000,  0.992593340000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.734219010000000,  0.917029900000000,  0.492593340000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.265780990000000,  0.417029900000000,  0.507406660000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.234219010000000,  0.917029900000000,  0.007406660000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.765780990000000,  0.417029900000000,  0.992593340000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.655589650000000,  0.750000000000000,  0.063486020000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.344410350000000,  0.250000000000000,  0.936513980000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.155589650000000,  0.750000000000000,  0.436513980000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.844410350000000,  0.250000000000000,  0.563486020000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.042351410000000,  0.250000000000000,  0.125217540000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.957648590000000,  0.750000000000000,  0.874782460000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.542351410000000,  0.250000000000000,  0.374782460000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.457648590000000,  0.750000000000000,  0.625217540000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.817074580000000,  0.250000000000000,  0.877520510000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.182925420000000,  0.750000000000000,  0.122479490000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.317074580000000,  0.250000000000000,  0.622479490000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.682925420000000,  0.750000000000000,  0.377520510000000 ]    mass: 28.085500    reduced_to: 36  - symbol: Ho # 37    coordinates: [  0.624923860000000,  0.511480910000000,  0.837534030000000 ]    mass: 164.930320    reduced_to: 37  - symbol: Ho # 38    coordinates: [  0.375076140000000,  0.011480910000000,  0.162465970000000 ]    mass: 164.930320    reduced_to: 38  - symbol: Ho # 39    coordinates: [  0.124923860000000,  0.511480910000000,  0.662465970000000 ]    mass: 164.930320    reduced_to: 39  - symbol: Ho # 40    coordinates: [  0.875076140000000,  0.011480910000000,  0.337534030000000 ]    mass: 164.930320    reduced_to: 40  - symbol: Ho # 41    coordinates: [  0.624923860000000,  0.988519090000000,  0.837534030000000 ]    mass: 164.930320    reduced_to: 41  - symbol: Ho # 42    coordinates: [  0.375076140000000,  0.488519090000000,  0.162465970000000 ]    mass: 164.930320    reduced_to: 42  - symbol: Ho # 43    coordinates: [  0.124923860000000,  0.988519090000000,  0.662465970000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 44    coordinates: [  0.875076140000000,  0.488519090000000,  0.337534030000000 ]    mass: 164.930320    reduced_to: 44supercell:  lattice:  - [    13.544746340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.071580830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.024556420000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.102384000000000,  0.250000000000000,  0.422226345000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.102384000000000,  0.250000000000000,  0.922226345000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.897616000000000,  0.750000000000000,  0.077773655000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.897616000000000,  0.750000000000000,  0.577773655000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.602384000000000,  0.250000000000000,  0.327773655000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.602384000000000,  0.250000000000000,  0.827773655000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.397616000000000,  0.750000000000000,  0.172226345000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.397616000000000,  0.750000000000000,  0.672226345000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.048406690000000,  0.421856410000000,  0.146506045000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.048406690000000,  0.421856410000000,  0.646506045000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.951593310000000,  0.921856410000000,  0.353493955000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.951593310000000,  0.921856410000000,  0.853493955000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.548406690000000,  0.421856410000000,  0.103493955000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.548406690000000,  0.421856410000000,  0.603493955000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.451593310000000,  0.921856410000000,  0.396506045000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.451593310000000,  0.921856410000000,  0.896506045000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.048406690000000,  0.078143590000000,  0.146506045000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.048406690000000,  0.078143590000000,  0.646506045000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.951593310000000,  0.578143590000000,  0.353493955000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.951593310000000,  0.578143590000000,  0.853493955000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.548406690000000,  0.078143590000000,  0.103493955000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.548406690000000,  0.078143590000000,  0.603493955000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.451593310000000,  0.578143590000000,  0.396506045000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.451593310000000,  0.578143590000000,  0.896506045000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.919951940000000,  0.250000000000000,  0.031993755000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.919951940000000,  0.250000000000000,  0.531993755000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.080048060000000,  0.750000000000000,  0.468006245000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.080048060000000,  0.750000000000000,  0.968006245000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.419951940000000,  0.250000000000000,  0.218006245000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.419951940000000,  0.250000000000000,  0.718006245000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.580048060000000,  0.750000000000000,  0.281993755000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.580048060000000,  0.750000000000000,  0.781993755000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.734219010000000,  0.582970100000000,  0.246296670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.734219010000000,  0.582970100000000,  0.746296670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.265780990000000,  0.082970100000000,  0.253703330000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.265780990000000,  0.082970100000000,  0.753703330000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.234219010000000,  0.582970100000000,  0.003703330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.234219010000000,  0.582970100000000,  0.503703330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.765780990000000,  0.082970100000000,  0.496296670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.765780990000000,  0.082970100000000,  0.996296670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.734219010000000,  0.917029900000000,  0.246296670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.734219010000000,  0.917029900000000,  0.746296670000000 ]    mass: 15.999400    reduced_to: 41  - 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