# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f746a9f-b904-45dc-9eb4-b48d9a69f392/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 Er2Si2O7 / P2_1/c (14) / materials id 7624](https://mdr.nims.go.jp/datasets/df4a9025-043e-4cf5-b170-0578721c2fbc) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.707241609999999, 0.000000000000000, 0.009376370000000 ] # a - [ 0.000000000000000, 10.704064530000000, 0.000000000000000 ] # b - 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symbol: Er # 130 coordinates: [ 0.130142366666667, 0.650632890000000, 0.546993405000000 ] mass: 167.259000 reduced_to: 127 - symbol: Er # 131 coordinates: [ 0.463475700000000, 0.650632890000000, 0.546993405000000 ] mass: 167.259000 reduced_to: 127 - symbol: Er # 132 coordinates: [ 0.796809033333333, 0.650632890000000, 0.546993405000000 ] mass: 167.259000 reduced_to: 127born_effective_charge:- # 1 (O) - [ -2.238429190000000, 0.634296220000000, -0.378230140000000 ] - [ 0.609187490000000, -1.866440900000000, -0.151625230000000 ] - [ -0.400523300000000, -0.219153410000000, -2.087470780000000 ]- # 2 (O) - [ -2.238429190000000, -0.634296220000000, -0.378230140000000 ] - [ -0.609187490000000, -1.866440900000000, 0.151625230000000 ] - [ -0.400523300000000, 0.219153410000000, -2.087470780000000 ]- # 3 (O) - [ -2.238429190000000, 0.634296220000000, -0.378230140000000 ] - [ 0.609187490000000, -1.866440900000000, -0.151625230000000 ] - [ -0.400523300000000, -0.219153410000000, -2.087470780000000 ]- # 4 (O) - [ -2.238429190000000, -0.634296220000000, -0.378230140000000 ] - [ -0.609187490000000, -1.866440900000000, 0.151625230000000 ] - [ -0.400523300000000, 0.219153410000000, -2.087470780000000 ]- # 5 (O) - [ -1.893169830000000, -0.436696640000000, -0.503621950000000 ] - [ -0.549395190000000, -1.927954950000000, -0.093993880000000 ] - [ -0.532019980000000, 0.009836600000000, -2.423633700000000 ]- # 6 (O) - [ -1.893169830000000, 0.436696640000000, -0.503621950000000 ] - [ 0.549395190000000, -1.927954950000000, 0.093993880000000 ] - [ -0.532019980000000, -0.009836600000000, -2.423633700000000 ]- # 7 (O) - [ -1.893169830000000, -0.436696640000000, -0.503621950000000 ] - [ -0.549395190000000, -1.927954950000000, -0.093993880000000 ] - [ -0.532019980000000, 0.009836600000000, -2.423633700000000 ]- # 8 (O) - [ -1.893169830000000, 0.436696640000000, -0.503621950000000 ] - [ 0.549395190000000, -1.927954950000000, 0.093993880000000 ] - [ -0.532019980000000, -0.009836600000000, -2.423633700000000 ]- # 9 (O) - 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