# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c7e6d7a-773d-47f5-ae38-c149e6ba5957/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 Sn5O6 / P2_1/c (14) / materials id 978114](https://mdr.nims.go.jp/datasets/e2fb010a-505a-4267-a187-8a742854accd) ## 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:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.363295290000000, -0.000000650000000, -0.023036730000000 ] # a - [ -0.000000240000000, 4.849256340000000, 0.000000400000000 ] # b - 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symbol: Sn # 6 coordinates: [ 0.100876200000000, 0.667357006666667, 0.590394690000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 7 coordinates: [ 0.300786280000000, 0.332636480000000, 0.325048805000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.300786280000000, 0.665969813333333, 0.325048805000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 9 coordinates: [ 0.300786280000000, 0.999303146666667, 0.325048805000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 10 coordinates: [ 0.300786280000000, 0.332636480000000, 0.825048805000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 11 coordinates: [ 0.300786280000000, 0.665969813333333, 0.825048805000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 12 coordinates: [ 0.300786280000000, 0.999303146666667, 0.825048805000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 13 coordinates: [ 0.100876220000000, 0.165976310000000, 0.340394675000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.100876220000000, 0.499309643333333, 0.340394675000000 ] mass: 118.710000 reduced_to: 13 - 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symbol: O # 123 coordinates: [ 0.441109070000000, 0.899249046666667, 0.104084790000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.441109070000000, 0.232582380000000, 0.604084790000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.441109070000000, 0.565915713333333, 0.604084790000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.441109070000000, 0.899249046666667, 0.604084790000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.558890930000000, 0.100750953333333, 0.395915210000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.558890930000000, 0.434084286666667, 0.395915210000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.558890930000000, 0.767417620000000, 0.395915210000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.558890930000000, 0.100750953333333, 0.895915210000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.558890930000000, 0.434084286666667, 0.895915210000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.558890930000000, 0.767417620000000, 0.895915210000000 ] mass: 15.999400 reduced_to: 127born_effective_charge:- # 1 (Sn) - [ 2.899918240000000, 0.071769740000000, 0.310099910000000 ] - [ -0.149464440000000, 2.726160410000000, -0.307941110000000 ] - [ 0.223982000000000, -0.335066820000000, 2.619342310000000 ]- # 2 (Sn) - [ 3.107470280000000, -0.116499890000000, 0.300553190000000 ] - [ -0.090465180000000, 2.635522820000000, -0.117971560000000 ] - [ 0.405981530000000, -0.357505110000000, 2.671601670000000 ]- # 3 (Sn) - [ 2.899918261603602, -0.071769708019227, 0.310099928033219 ] - [ 0.149464420248145, 2.726160381616194, 0.307941158317187 ] - [ 0.223981943294815, 0.335066781448968, 2.619342316780203 ]- # 4 (Sn) - [ 2.899918261603602, -0.071769708019227, 0.310099928033219 ] - [ 0.149464420248145, 2.726160381616194, 0.307941158317187 ] - [ 0.223981943294815, 0.335066781448968, 2.619342316780203 ]- # 5 (Sn) - [ 3.107470277244363, 0.116499891549934, 0.300553220663835 ] - [ 0.090465159739076, 2.635522782355785, 0.117971583797964 ] - [ 0.405981480365451, 0.357505076297764, 2.671601710399853 ]- # 6 (Sn) - [ 2.899918240000000, 0.071769740000000, 0.310099910000000 ] - [ -0.149464440000000, 2.726160410000000, -0.307941110000000 ] - [ 0.223982000000000, -0.335066820000000, 2.619342310000000 ]- # 7 (Sn) - [ 3.107470280000000, -0.116499890000000, 0.300553190000000 ] - [ -0.090465180000000, 2.635522820000000, -0.117971560000000 ] - [ 0.405981530000000, -0.357505110000000, 2.671601670000000 ]- # 8 (Sn) - [ 5.334102960000000, -0.660527890000000, 0.316260360000000 ] - [ -0.117756210000000, 4.204629160000000, 1.105302320000000 ] - [ 0.155134580000000, 0.498709310000000, 4.199809380000000 ]- # 9 (Sn) - [ 3.107470277244363, 0.116499891549934, 0.300553220663835 ] - [ 0.090465159739076, 2.635522782355785, 0.117971583797964 ] - [ 0.405981480365451, 0.357505076297764, 2.671601710399853 ]- # 10 (Sn) - [ 5.334102906041668, 0.660527830237057, 0.316260361744487 ] - [ 0.117756296206980, 4.204629122160465, -1.105302287900079 ] - [ 0.155134610819175, -0.498709325808639, 4.199809471797867 ]- # 11 (O) - [ -2.669695480000000, 0.578529810000000, -0.157491870000000 ] - [ 0.646383880000000, -2.602293170000000, -0.876587060000000 ] - [ -0.164271450000000, -1.309462270000000, -2.677815510000000 ]- # 12 (O) - [ -2.669695480000000, 0.578529810000000, -0.157491870000000 ] - [ 0.646383880000000, -2.602293170000000, -0.876587060000000 ] - [ -0.164271450000000, -1.309462270000000, -2.677815510000000 ]- # 13 (O) - [ -2.669695485440297, -0.578529828264387, -0.157491880404607 ] - [ -0.646383859571284, -2.602293242534689, 0.876587056869976 ] - [ -0.164271477818459, 1.309462274042111, -2.677815432025013 ]- # 14 (O) - [ -3.107334770000000, 0.626100700000000, -0.309693870000000 ] - [ 0.877032580000000, -2.158920220000000, -0.547289730000000 ] - [ -0.294333250000000, -0.472573340000000, -2.076466530000000 ]- # 15 (O) - [ -3.107334770000000, 0.626100700000000, -0.309693870000000 ] - [ 0.877032580000000, -2.158920220000000, -0.547289730000000 ] - [ -0.294333250000000, -0.472573340000000, -2.076466530000000 ]- # 16 (O) - [ -2.897409740000000, -0.672695150000000, -0.301597540000000 ] - [ -1.266332050000000, -2.702784470000000, 0.986450760000000 ] - [ -0.248926170000000, 1.400963730000000, -2.636566580000000 ]- # 17 (O) - [ -2.897409683739472, 0.672695121382595, -0.301597524718457 ] - [ 1.266332071801454, -2.702784450492420, -0.986450800777611 ] - [ -0.248926230758720, -1.400963695423180, -2.636566655768108 ]- # 18 (O) - [ -2.669695485440297, -0.578529828264387, -0.157491880404607 ] - [ -0.646383859571284, -2.602293242534689, 0.876587056869976 ] - [ -0.164271477818459, 1.309462274042111, -2.677815432025013 ]- # 19 (O) - [ -2.897409740000000, -0.672695150000000, -0.301597540000000 ] - [ -1.266332050000000, -2.702784470000000, 0.986450760000000 ] - [ -0.248926170000000, 1.400963730000000, -2.636566580000000 ]- # 20 (O) - [ -2.897409683739472, 0.672695121382595, -0.301597524718457 ] - [ 1.266332071801454, -2.702784450492420, -0.986450800777611 ] - [ -0.248926230758720, -1.400963695423180, -2.636566655768108 ]- # 21 (O) - [ -3.107334793106743, -0.626100656767455, -0.309693920197654 ] - [ -0.877032625320853, -2.158920188663913, 0.547289685742491 ] - [ -0.294333158655238, 0.472573381538697, -2.076466538229344 ]- # 22 (O) - [ -3.107334793106743, -0.626100656767455, -0.309693920197654 ] - [ -0.877032625320853, -2.158920188663913, 0.547289685742491 ] - [ -0.294333158655238, 0.472573381538697, -2.076466538229344 ]dielectric_constant: - [ 6.416365180000000, -0.000000070000000, 0.336172250000000 ] - [ 0.000000070000000, 7.332122820000000, -0.000000050000000 ] - [ 0.336173620000000, 0.000000050000000, 6.916037800000000 ]displacements:- atom: 1 displacement: [ 0.0099999851412057, -0.0000000004864062, -0.0000172387837508 ] forces: - [ -0.1284500300000000, -0.0321585500000000, -0.0173237800000000 ] - [ -0.0070952800000000, 0.0003655300000000, 0.0027960200000000 ] - [ -0.0070988300000000, 0.0013620900000000, 0.0024089400000000 ] - [ -0.0075870600000000, -0.0005353900000000, 0.0031432500000000 ] - 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