# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67a60ddb-5551-4a09-b18b-8affcbb0fee9/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 Na3SiH3O5 / P2_1/c (14) / materials id 707333](https://mdr.nims.go.jp/datasets/d6fd2eb6-cd49-45bf-95cf-4ff5e1ed2cb4) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.804204720000000, 0.000000000000000, 0.000589980000000 ] # a - [ 0.000000000000000, 5.948209830000000, 0.000000000000000 ] # b - 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symbol: Na # 10 coordinates: [ 0.980786400000000, 0.242118960000000, 0.437599740000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.980786400000000, 0.257881040000000, 0.937599740000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.019213600000000, 0.757881040000000, 0.562400260000000 ] mass: 22.989769 - symbol: Si # 13 coordinates: [ 0.310805890000000, 0.291748360000000, 0.136243450000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.689194110000000, 0.791748360000000, 0.363756550000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.689194110000000, 0.708251640000000, 0.863756550000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.310805890000000, 0.208251640000000, 0.636243450000000 ] mass: 28.085500 - symbol: H # 17 coordinates: [ 0.421627540000000, 0.581339940000000, 0.327924700000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.578372460000000, 0.081339940000000, 0.172075300000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.578372460000000, 0.418660060000000, 0.672075300000000 ] mass: 1.007940 - 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symbol: O # 40 coordinates: [ 0.186198020000000, 0.435090980000000, 0.611114490000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.334471450000000, 0.368987370000000, 0.281752680000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.665528550000000, 0.868987370000000, 0.218247320000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.665528550000000, 0.631012630000000, 0.718247320000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.334471450000000, 0.131012630000000, 0.781752680000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.931998050000000, 0.148621350000000, 0.223243380000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.068001950000000, 0.648621350000000, 0.276756620000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.068001950000000, 0.851378650000000, 0.776756620000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.931998050000000, 0.351378650000000, 0.723243380000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.128133455500517, 0.000000000000000, 0.034377085593557 ] # a* - 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symbol: Na # 7 coordinates: [ 0.399767450000000, 0.808663990000000, 0.065531700000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.600232550000000, 0.308663990000000, 0.434468300000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.019213600000000, 0.742118960000000, 0.062400260000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.980786400000000, 0.242118960000000, 0.437599740000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.980786400000000, 0.257881040000000, 0.937599740000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.019213600000000, 0.757881040000000, 0.562400260000000 ] mass: 22.989769 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.310805890000000, 0.291748360000000, 0.136243450000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.689194110000000, 0.791748360000000, 0.363756550000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.689194110000000, 0.708251640000000, 0.863756550000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.310805890000000, 0.208251640000000, 0.636243450000000 ] mass: 28.085500 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.421627540000000, 0.581339940000000, 0.327924700000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.578372460000000, 0.081339940000000, 0.172075300000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.578372460000000, 0.418660060000000, 0.672075300000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.421627540000000, 0.918660060000000, 0.827924700000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.020249300000000, 0.114614830000000, 0.172293740000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.979750700000000, 0.614614830000000, 0.327706260000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.979750700000000, 0.885385170000000, 0.827706260000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.020249300000000, 0.385385170000000, 0.672293740000000 ] mass: 1.007940 reduced_to: 24 - 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symbol: O # 43 coordinates: [ 0.665528550000000, 0.631012630000000, 0.718247320000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.334471450000000, 0.131012630000000, 0.781752680000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.931998050000000, 0.148621350000000, 0.223243380000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.068001950000000, 0.648621350000000, 0.276756620000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.068001950000000, 0.851378650000000, 0.776756620000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.931998050000000, 0.351378650000000, 0.723243380000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 7.804204720000000, 0.000000000000000, 0.000589980000000 ] # a - [ 0.000000000000000, 11.896419659999999, 0.000000000000000 ] # b - [ -2.891853560000000, 0.000000000000000, 10.778784269999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.755501960000000, 0.240228450000000, 0.167259770000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.755501960000000, 0.740228450000000, 0.167259770000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.244498040000000, 0.490228450000000, 0.332740230000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.244498040000000, 0.990228450000000, 0.332740230000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.244498040000000, 0.259771550000000, 0.832740230000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.244498040000000, 0.759771550000000, 0.832740230000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.755501960000000, 0.009771550000000, 0.667259770000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.755501960000000, 0.509771550000000, 0.667259770000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.600232550000000, 0.095668005000000, 0.934468300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.600232550000000, 0.595668005000000, 0.934468300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.399767450000000, 0.345668005000000, 0.565531700000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.399767450000000, 0.845668005000000, 0.565531700000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.399767450000000, 0.404331995000000, 0.065531700000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.399767450000000, 0.904331995000000, 0.065531700000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.600232550000000, 0.154331995000000, 0.434468300000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.600232550000000, 0.654331995000000, 0.434468300000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.019213600000000, 0.371059480000000, 0.062400260000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.019213600000000, 0.871059480000000, 0.062400260000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.980786400000000, 0.121059480000000, 0.437599740000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.980786400000000, 0.621059480000000, 0.437599740000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.980786400000000, 0.128940520000000, 0.937599740000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.980786400000000, 0.628940520000000, 0.937599740000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.019213600000000, 0.378940520000000, 0.562400260000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.019213600000000, 0.878940520000000, 0.562400260000000 ] mass: 22.989769 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.310805890000000, 0.145874180000000, 0.136243450000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.310805890000000, 0.645874180000000, 0.136243450000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.689194110000000, 0.395874180000000, 0.363756550000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.689194110000000, 0.895874180000000, 0.363756550000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.689194110000000, 0.354125820000000, 0.863756550000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.689194110000000, 0.854125820000000, 0.863756550000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.310805890000000, 0.104125820000000, 0.636243450000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.310805890000000, 0.604125820000000, 0.636243450000000 ] mass: 28.085500 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.421627540000000, 0.290669970000000, 0.327924700000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.421627540000000, 0.790669970000000, 0.327924700000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.578372460000000, 0.040669970000000, 0.172075300000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.578372460000000, 0.540669970000000, 0.172075300000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.578372460000000, 0.209330030000000, 0.672075300000000 ] mass: 1.007940 reduced_to: 37 - 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