# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ff95ab8-c3cd-4404-8e20-9aab54d22566/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 SiSnO3 / P2/c (13) / materials id 776110](https://mdr.nims.go.jp/datasets/0bb2bd0c-6f28-4797-bb11-00dc8991d87b) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.363543560000000, 0.000000000000000, -0.057245130000000 ] # a - [ 0.000000000000000, 6.954344960000000, 0.000000000000000 ] # b - [ -6.576883260000000, 0.000000000000000, 11.173147030000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.856454360000000, 0.407552140000000, 0.895898780000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.540000370000000, 0.129075690000000, 0.655739190000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.251829370000000, 0.176300650000000, 0.455288330000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.459999630000000, 0.129075690000000, 0.844260810000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.143545640000000, 0.407552140000000, 0.604101220000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.748170630000000, 0.176300650000000, 0.044711670000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.251829370000000, 0.823699350000000, 0.955288330000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.856454360000000, 0.592447860000000, 0.395898780000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.540000370000000, 0.870924310000000, 0.155739190000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.748170630000000, 0.823699350000000, 0.544711670000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.459999630000000, 0.870924310000000, 0.344260810000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.143545640000000, 0.592447860000000, 0.104101220000000 ] mass: 28.085500 - symbol: Sn # 13 coordinates: [ 0.573750850000000, 0.629158640000000, 0.666939970000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.125022140000000, 0.039703550000000, 0.175479810000000 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.219035030000000, 0.678676290000000, 0.399782370000000 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.426249150000000, 0.629158640000000, 0.833060030000000 ] mass: 118.710000 - symbol: Sn # 17 coordinates: [ 0.125022140000000, 0.960296450000000, 0.675479810000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.780964970000000, 0.678676290000000, 0.100217630000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.219035030000000, 0.321323710000000, 0.899782370000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.874977860000000, 0.039703550000000, 0.324520190000000 ] mass: 118.710000 - symbol: Sn # 21 coordinates: [ 0.573750850000000, 0.370841360000000, 0.166939970000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.780964970000000, 0.321323710000000, 0.600217630000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.874977860000000, 0.960296450000000, 0.824520190000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.426249150000000, 0.370841360000000, 0.333060030000000 ] mass: 118.710000 - symbol: O # 25 coordinates: [ 0.747810100000000, 0.578579840000000, 0.832710120000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.811343290000000, 0.244903050000000, 0.962031580000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.601886400000000, 0.304711220000000, 0.614552660000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.646542210000000, 0.950029510000000, 0.715312480000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.393674450000000, 0.054024980000000, 0.540536770000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.224630970000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.606325550000000, 0.054024980000000, 0.959463230000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.282589770000000, 0.364789870000000, 0.397396010000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.119466700000000, 0.721253590000000, 0.199278260000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.144851860000000, 0.030518480000000, 0.350311470000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.353457790000000, 0.950029510000000, 0.784687520000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.398113600000000, 0.304711220000000, 0.885447340000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.188656710000000, 0.244903050000000, 0.537968420000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.252189900000000, 0.578579840000000, 0.667289880000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.855148140000000, 0.030518480000000, 0.149688530000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.282589770000000, 0.635210130000000, 0.897396010000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.880533300000000, 0.721253590000000, 0.300721740000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.119466700000000, 0.278746410000000, 0.699278260000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.717410230000000, 0.364789870000000, 0.102603990000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.144851860000000, 0.969481520000000, 0.850311470000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.747810100000000, 0.421420160000000, 0.332710120000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.811343290000000, 0.755096950000000, 0.462031580000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.601886400000000, 0.695288780000000, 0.114552660000000 ] mass: 15.999400 - 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symbol: O # 60 coordinates: [ 0.252189900000000, 0.421420160000000, 0.167289880000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.088262443751680, 0.000000000000000, 0.051954188666675 ] # a* - [ 0.000000000000000, 0.143794995179532, 0.000000000000000 ] # b* - [ 0.000452208769214, 0.000000000000000, 0.089766484016658 ] # c*unit_cell: lattice: - [ 11.363543560000000, 0.000000000000000, -0.057245130000000 ] # a - [ 0.000000000000000, 6.954344960000000, 0.000000000000000 ] # b - [ -6.576883260000000, 0.000000000000000, 11.173147030000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.856454360000000, 0.407552140000000, 0.895898780000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.540000370000000, 0.129075690000000, 0.655739190000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.251829370000000, 0.176300650000000, 0.455288330000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.459999630000000, 0.129075690000000, 0.844260810000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.143545640000000, 0.407552140000000, 0.604101220000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.748170630000000, 0.176300650000000, 0.044711670000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.251829370000000, 0.823699350000000, 0.955288330000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.856454360000000, 0.592447860000000, 0.395898780000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.540000370000000, 0.870924310000000, 0.155739190000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.748170630000000, 0.823699350000000, 0.544711670000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.459999630000000, 0.870924310000000, 0.344260810000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.143545640000000, 0.592447860000000, 0.104101220000000 ] mass: 28.085500 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.573750850000000, 0.629158640000000, 0.666939970000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.125022140000000, 0.039703550000000, 0.175479810000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.219035030000000, 0.678676290000000, 0.399782370000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.426249150000000, 0.629158640000000, 0.833060030000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.125022140000000, 0.960296450000000, 0.675479810000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.780964970000000, 0.678676290000000, 0.100217630000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.219035030000000, 0.321323710000000, 0.899782370000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.874977860000000, 0.039703550000000, 0.324520190000000 ] mass: 118.710000 reduced_to: 20 - symbol: Sn # 21 coordinates: [ 0.573750850000000, 0.370841360000000, 0.166939970000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.780964970000000, 0.321323710000000, 0.600217630000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.874977860000000, 0.960296450000000, 0.824520190000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.426249150000000, 0.370841360000000, 0.333060030000000 ] mass: 118.710000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.747810100000000, 0.578579840000000, 0.832710120000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.811343290000000, 0.244903050000000, 0.962031580000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.601886400000000, 0.304711220000000, 0.614552660000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.646542210000000, 0.950029510000000, 0.715312480000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.393674450000000, 0.054024980000000, 0.540536770000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.224630970000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.606325550000000, 0.054024980000000, 0.959463230000000 ] mass: 15.999400 reduced_to: 31 - 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symbol: O # 59 coordinates: [ 0.188656710000000, 0.755096950000000, 0.037968420000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.252189900000000, 0.421420160000000, 0.167289880000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 11.363543560000000, 0.000000000000000, -0.057245130000000 ] # a - [ 0.000000000000000, 13.908689920000000, 0.000000000000000 ] # b - [ -6.576883260000000, 0.000000000000000, 11.173147030000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.856454360000000, 0.203776070000000, 0.895898780000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.856454360000000, 0.703776070000000, 0.895898780000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.540000370000000, 0.064537845000000, 0.655739190000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.540000370000000, 0.564537845000000, 0.655739190000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.251829370000000, 0.088150325000000, 0.455288330000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.251829370000000, 0.588150325000000, 0.455288330000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.459999630000000, 0.064537845000000, 0.844260810000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.459999630000000, 0.564537845000000, 0.844260810000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.143545640000000, 0.203776070000000, 0.604101220000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.143545640000000, 0.703776070000000, 0.604101220000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.748170630000000, 0.088150325000000, 0.044711670000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.748170630000000, 0.588150325000000, 0.044711670000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.251829370000000, 0.411849675000000, 0.955288330000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.251829370000000, 0.911849675000000, 0.955288330000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.856454360000000, 0.296223930000000, 0.395898780000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.856454360000000, 0.796223930000000, 0.395898780000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.540000370000000, 0.435462155000000, 0.155739190000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.540000370000000, 0.935462155000000, 0.155739190000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.748170630000000, 0.411849675000000, 0.544711670000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.748170630000000, 0.911849675000000, 0.544711670000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.459999630000000, 0.435462155000000, 0.344260810000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.459999630000000, 0.935462155000000, 0.344260810000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.143545640000000, 0.296223930000000, 0.104101220000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.143545640000000, 0.796223930000000, 0.104101220000000 ] mass: 28.085500 reduced_to: 23 - symbol: Sn # 25 coordinates: [ 0.573750850000000, 0.314579320000000, 0.666939970000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.573750850000000, 0.814579320000000, 0.666939970000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.125022140000000, 0.019851775000000, 0.175479810000000 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 28 coordinates: [ 0.125022140000000, 0.519851775000000, 0.175479810000000 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 29 coordinates: [ 0.219035030000000, 0.339338145000000, 0.399782370000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.219035030000000, 0.839338145000000, 0.399782370000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 31 coordinates: [ 0.426249150000000, 0.314579320000000, 0.833060030000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 32 coordinates: [ 0.426249150000000, 0.814579320000000, 0.833060030000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 33 coordinates: [ 0.125022140000000, 0.480148225000000, 0.675479810000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.125022140000000, 0.980148225000000, 0.675479810000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.780964970000000, 0.339338145000000, 0.100217630000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.780964970000000, 0.839338145000000, 0.100217630000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 37 coordinates: [ 0.219035030000000, 0.160661855000000, 0.899782370000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.219035030000000, 0.660661855000000, 0.899782370000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.874977860000000, 0.019851775000000, 0.324520190000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.874977860000000, 0.519851775000000, 0.324520190000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 41 coordinates: [ 0.573750850000000, 0.185420680000000, 0.166939970000000 ] mass: 118.710000 reduced_to: 41 - 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