# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa1a3925-0e3f-44f7-9436-5dc36cca1026/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 Pr3Si2Cl3O7 / P2_1 (4) / materials id 559391](https://mdr.nims.go.jp/datasets/9812ad40-123a-4797-a747-48e93a3028a6) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.277063080000000, 0.000000000000000, 0.010024640000000 ] # a - [ 0.000000000000000, 12.090831039999999, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.361625365000000, 0.583977820000000, 0.298495440000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.861625365000000, 0.583977820000000, 0.298495440000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.361625365000000, 0.583977820000000, 0.798495440000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.861625365000000, 0.583977820000000, 0.798495440000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Pr) - [ 4.077837840000000, -0.034780590000000, -0.089584400000000 ] - [ -0.035036340000000, 3.785215570000001, -0.445972770000000 ] - [ -0.057420060000000, -0.437575700000000, 4.267768840000000 ]- # 2 (Pr) - [ 4.294536310000000, 0.027685510000000, 0.123014730000000 ] - [ 0.021202340000000, 3.952369250000000, 0.194229650000000 ] - [ 0.166028540000000, 0.206224050000000, 4.153328920000000 ]- # 3 (Pr) - [ 4.294536310000000, -0.027685510000000, 0.123014730000000 ] - [ -0.021202340000000, 3.952369250000001, -0.194229650000000 ] - [ 0.166028540000000, -0.206224050000000, 4.153328920000000 ]- # 4 (Pr) - [ 3.965152970000000, -0.424244490000000, -0.157024720000000 ] - [ -0.446421850000000, 4.470216950000000, 0.097581360000000 ] - [ -0.233285650000000, 0.157759980000000, 3.788527820000000 ]- # 5 (Pr) - [ 3.965152970000000, 0.424244490000000, -0.157024720000000 ] - [ 0.446421850000000, 4.470216950000000, -0.097581360000000 ] - [ -0.233285650000000, -0.157759980000000, 3.788527820000000 ]- # 6 (Pr) - [ 4.077837840000000, 0.034780590000000, -0.089584400000000 ] - [ 0.035036340000000, 3.785215570000001, 0.445972770000000 ] - [ -0.057420060000000, 0.437575700000000, 4.267768840000000 ]- # 7 (Si) - [ 3.364021100000000, 0.054181550000000, 0.172741420000000 ] - [ 0.072029210000000, 2.917943220000000, 0.184168910000000 ] - [ -0.095233560000000, -0.049666630000000, 3.700170140000000 ]- # 8 (Si) - [ 3.042672100000000, -0.346306190000000, 0.045647000000000 ] - [ -0.133160910000000, 3.481701720000001, 0.466617970000000 ] - [ 0.179669220000000, 0.077131030000000, 3.135189700000000 ]- # 9 (Si) - [ 3.364021100000000, -0.054181550000000, 0.172741420000000 ] - [ -0.072029210000000, 2.917943220000000, -0.184168910000000 ] - [ -0.095233560000000, 0.049666630000000, 3.700170140000000 ]- # 10 (Si) - [ 3.042672100000000, 0.346306190000000, 0.045647000000000 ] - [ 0.133160910000000, 3.481701720000001, -0.466617970000000 ] - [ 0.179669220000000, -0.077131030000000, 3.135189700000000 ]- # 11 (Cl) - [ -1.471454830000000, -0.073696960000000, -0.070329540000000 ] - [ -0.043555830000000, -0.978016380000000, -0.363944820000000 ] - [ -0.069000510000000, -0.363661290000000, -1.483002720000000 ]- # 12 (Cl) - [ -1.499138920000000, 0.030373960000000, 0.067000220000000 ] - [ 0.034267380000000, -0.876863540000000, 0.291746180000000 ] - [ 0.064289050000000, 0.330656150000000, -1.574046040000000 ]- # 13 (Cl) - [ -1.380035290000000, 0.051924380000000, -0.032077910000000 ] - [ 0.024694900000000, -1.661179500000000, -0.348361040000000 ] - [ -0.119482250000000, -0.326710250000000, -0.883157580000000 ]- # 14 (Cl) - [ -1.471454830000000, 0.073696960000000, -0.070329540000000 ] - [ 0.043555830000000, -0.978016380000000, 0.363944820000000 ] - [ -0.069000510000000, 0.363661290000000, -1.483002720000000 ]- # 15 (Cl) - [ -1.380035290000000, -0.051924380000000, -0.032077910000000 ] - [ -0.024694900000000, -1.661179500000000, 0.348361040000000 ] - [ -0.119482250000000, 0.326710250000000, -0.883157580000000 ]- # 16 (Cl) - [ -1.499138920000000, -0.030373960000000, 0.067000220000000 ] - [ -0.034267380000000, -0.876863540000000, -0.291746180000000 ] - [ 0.064289050000000, -0.330656150000000, -1.574046040000000 ]- # 17 (O) - [ -1.789315920000000, 0.205504060000000, 0.318640200000000 ] - [ 0.142712020000000, -3.009463340000000, 0.222592270000000 ] - [ 0.355615010000000, 0.412503450000000, -1.556771820000000 ]- # 18 (O) - [ -1.924185070000000, -0.119177270000000, 0.048995690000000 ] - [ -0.131205410000000, -2.300801520000000, 0.178772180000000 ] - [ 0.104688140000000, 0.071032200000000, -2.351038970000000 ]- # 19 (O) - [ -2.517658010000000, -0.140395550000000, -0.186201220000000 ] - [ -0.127939270000000, -2.106083050000000, 0.346084500000000 ] - [ -0.210771110000000, 0.262798750000000, -1.701089260000000 ]- # 20 (O) - [ -2.639985610000000, 0.326265200000000, 0.012915690000000 ] - [ 0.316976450000000, -1.273874420000000, 0.155432950000000 ] - [ 0.100508480000000, 0.083879680000000, -2.435703490000000 ]- # 21 (O) - [ -1.996314150000000, -0.376320450000000, -0.227505510000000 ] - [ -0.332157900000000, -2.364542090000000, 0.773731410000000 ] - [ -0.231544800000000, 0.731056600000000, -2.177253970000000 ]- # 22 (O) - [ -2.087857510000000, 0.099570370000000, -0.086152160000000 ] - [ 0.028362550000000, -2.334945160000000, -0.100752470000000 ] - [ -0.040595340000000, 0.014486880000000, -2.069574250000000 ]- # 23 (O) - [ -2.087857510000000, -0.099570370000000, -0.086152160000000 ] - [ -0.028362550000000, -2.334945160000000, 0.100752470000000 ] - [ -0.040595340000000, -0.014486880000000, -2.069574250000000 ]- # 24 (O) - [ -1.438275040000000, -0.117705970000000, 0.059920510000000 ] - [ -0.171971670000000, -1.701677710000000, -0.717109140000000 ] - [ 0.086534840000000, -0.692057890000000, -2.813347310000000 ]- # 25 (O) - [ -2.517658010000000, 0.140395550000000, -0.186201220000000 ] - [ 0.127939270000000, -2.106083050000000, -0.346084500000000 ] - [ -0.210771110000000, -0.262798750000000, -1.701089260000000 ]- # 26 (O) - [ -1.438275040000000, 0.117705970000000, 0.059920510000000 ] - [ 0.171971670000000, -1.701677710000000, 0.717109140000000 ] - [ 0.086534840000000, 0.692057890000000, -2.813347310000000 ]- # 27 (O) - [ -1.924185070000000, 0.119177270000000, 0.048995690000000 ] - [ 0.131205410000000, -2.300801520000000, -0.178772180000000 ] - [ 0.104688140000000, -0.071032200000000, -2.351038970000000 ]- # 28 (O) - [ -2.639985610000000, -0.326265200000000, 0.012915690000000 ] - [ -0.316976450000000, -1.273874420000000, -0.155432950000000 ] - [ 0.100508480000000, -0.083879680000000, -2.435703490000000 ]- # 29 (O) - 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