# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e9d205b-5815-4689-92ec-4b447cd07a1f/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 Sn2OF2 / C2/m (12) / materials id 27480](https://mdr.nims.go.jp/datasets/92f9ef63-26c5-457b-a7c0-13fc7be708f2) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.542504855000000, -3.871888120000000, -0.045792780000000 ] # a - [ 4.542504855000000, 3.871888120000000, -0.045792780000000 ] # b - [ -0.685084360000000, 0.000000000000000, 5.088813300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.612089360000000, 0.612089360000000, 0.693796270000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.387910640000000, 0.387910640000000, 0.306203730000000 ] mass: 15.999400 - symbol: F # 3 coordinates: [ 0.516688590000000, 0.135681070000000, 0.799105830000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.483311410000000, 0.864318930000000, 0.200894170000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.135681070000000, 0.516688590000000, 0.799105830000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.864318930000000, 0.483311410000000, 0.200894170000000 ] mass: 18.998403 - symbol: Sn # 7 coordinates: [ 0.287065050000000, 0.712934950000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.712934950000000, 0.287065050000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 9 coordinates: [ 0.791349300000000, 0.791349300000000, 0.991728200000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.208650700000000, 0.208650700000000, 0.008271800000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.110221015758625, -0.129135962740576, 0.014838566398093 ] # a* - [ 0.110221015758624, 0.129135962740576, 0.014838566398093 ] # b* - [ 0.001983694990740, 0.000000000000000, 0.196776525170056 ] # c*unit_cell: lattice: - [ 9.085009710000000, 0.000000000000000, -0.091585560000000 ] # a - [ 0.000000000000000, 7.743776240000000, 0.000000000000000 ] # b - [ -0.685084360000000, 0.000000000000000, 5.088813300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.612089360000000, 0.000000000000000, 0.693796270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.387910640000000, 0.000000000000000, 0.306203730000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.112089360000000, 0.500000000000000, 0.693796270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.887910640000000, 0.500000000000000, 0.306203730000000 ] mass: 15.999400 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.326184830000000, 0.809496240000000, 0.799105830000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.673815170000000, 0.190503760000000, 0.200894170000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.326184830000000, 0.190503760000000, 0.799105830000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.673815170000000, 0.809496240000000, 0.200894170000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.826184830000000, 0.309496240000000, 0.799105830000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 10 coordinates: [ 0.173815170000000, 0.690503760000000, 0.200894170000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 11 coordinates: [ 0.826184830000000, 0.690503760000000, 0.799105830000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 12 coordinates: [ 0.173815170000000, 0.309496240000000, 0.200894170000000 ] mass: 18.998403 reduced_to: 8 - symbol: Sn # 13 coordinates: [ 0.500000000000000, 0.212934950000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.787065050000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.791349300000000, 0.000000000000000, 0.991728200000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.208650700000000, 0.000000000000000, 0.008271800000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.000000000000000, 0.712934950000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.287065050000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 19 coordinates: [ 0.291349300000000, 0.500000000000000, 0.991728200000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 20 coordinates: [ 0.708650700000000, 0.500000000000000, 0.008271800000000 ] mass: 118.710000 reduced_to: 16supercell: lattice: - [ 9.085009710000000, 0.000000000000000, -0.091585560000000 ] # a - [ 0.000000000000000, 15.487552480000000, 0.000000000000000 ] # b - [ -1.370168720000000, 0.000000000000000, 10.177626600000000 ] # c points: - symbol: O # 1 coordinates: [ 0.612089360000000, 0.000000000000000, 0.346898135000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.612089360000000, 0.500000000000000, 0.346898135000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.612089360000000, 0.000000000000000, 0.846898135000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.612089360000000, 0.500000000000000, 0.846898135000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.387910640000000, 0.000000000000000, 0.153101865000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.387910640000000, 0.500000000000000, 0.153101865000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.387910640000000, 0.000000000000000, 0.653101865000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.387910640000000, 0.500000000000000, 0.653101865000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.112089360000000, 0.250000000000000, 0.346898135000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.112089360000000, 0.750000000000000, 0.346898135000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.112089360000000, 0.250000000000000, 0.846898135000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.112089360000000, 0.750000000000000, 0.846898135000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.887910640000000, 0.250000000000000, 0.153101865000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.887910640000000, 0.750000000000000, 0.153101865000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.887910640000000, 0.250000000000000, 0.653101865000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 16 coordinates: [ 0.887910640000000, 0.750000000000000, 0.653101865000000 ] mass: 15.999400 reduced_to: 5 - symbol: F # 17 coordinates: [ 0.326184830000000, 0.404748120000000, 0.399552915000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.326184830000000, 0.904748120000000, 0.399552915000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.326184830000000, 0.404748120000000, 0.899552915000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.326184830000000, 0.904748120000000, 0.899552915000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.673815170000000, 0.095251880000000, 0.100447085000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.673815170000000, 0.595251880000000, 0.100447085000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.673815170000000, 0.095251880000000, 0.600447085000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.673815170000000, 0.595251880000000, 0.600447085000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.326184830000000, 0.095251880000000, 0.399552915000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.326184830000000, 0.595251880000000, 0.399552915000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.326184830000000, 0.095251880000000, 0.899552915000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.326184830000000, 0.595251880000000, 0.899552915000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.673815170000000, 0.404748120000000, 0.100447085000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.673815170000000, 0.904748120000000, 0.100447085000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.673815170000000, 0.404748120000000, 0.600447085000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.673815170000000, 0.904748120000000, 0.600447085000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.826184830000000, 0.154748120000000, 0.399552915000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 34 coordinates: [ 0.826184830000000, 0.654748120000000, 0.399552915000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 35 coordinates: [ 0.826184830000000, 0.154748120000000, 0.899552915000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.826184830000000, 0.654748120000000, 0.899552915000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 37 coordinates: [ 0.173815170000000, 0.345251880000000, 0.100447085000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 38 coordinates: [ 0.173815170000000, 0.845251880000000, 0.100447085000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 39 coordinates: [ 0.173815170000000, 0.345251880000000, 0.600447085000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.173815170000000, 0.845251880000000, 0.600447085000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 41 coordinates: [ 0.826184830000000, 0.345251880000000, 0.399552915000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 42 coordinates: [ 0.826184830000000, 0.845251880000000, 0.399552915000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 43 coordinates: [ 0.826184830000000, 0.345251880000000, 0.899552915000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 44 coordinates: [ 0.826184830000000, 0.845251880000000, 0.899552915000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 45 coordinates: [ 0.173815170000000, 0.154748120000000, 0.100447085000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 46 coordinates: [ 0.173815170000000, 0.654748120000000, 0.100447085000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 47 coordinates: [ 0.173815170000000, 0.154748120000000, 0.600447085000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 48 coordinates: [ 0.173815170000000, 0.654748120000000, 0.600447085000000 ] mass: 18.998403 reduced_to: 29 - symbol: Sn # 49 coordinates: [ 0.500000000000000, 0.106467475000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.500000000000000, 0.606467475000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.500000000000000, 0.106467475000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.500000000000000, 0.606467475000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.500000000000000, 0.393532525000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 54 coordinates: [ 0.500000000000000, 0.893532525000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 55 coordinates: [ 0.500000000000000, 0.393532525000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 56 coordinates: [ 0.500000000000000, 0.893532525000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 57 coordinates: [ 0.791349300000000, 0.000000000000000, 0.495864100000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 58 coordinates: [ 0.791349300000000, 0.500000000000000, 0.495864100000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 59 coordinates: [ 0.791349300000000, 0.000000000000000, 0.995864100000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 60 coordinates: [ 0.791349300000000, 0.500000000000000, 0.995864100000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 61 coordinates: [ 0.208650700000000, 0.000000000000000, 0.004135900000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.208650700000000, 0.500000000000000, 0.004135900000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 63 coordinates: [ 0.208650700000000, 0.000000000000000, 0.504135900000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 64 coordinates: [ 0.208650700000000, 0.500000000000000, 0.504135900000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.000000000000000, 0.356467475000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 66 coordinates: [ 0.000000000000000, 0.856467475000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 67 coordinates: [ 0.000000000000000, 0.356467475000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 68 coordinates: [ 0.000000000000000, 0.856467475000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 69 coordinates: [ 0.000000000000000, 0.143532525000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 70 coordinates: [ 0.000000000000000, 0.643532525000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 71 coordinates: [ 0.000000000000000, 0.143532525000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 72 coordinates: [ 0.000000000000000, 0.643532525000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 73 coordinates: [ 0.291349300000000, 0.250000000000000, 0.495864100000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 74 coordinates: [ 0.291349300000000, 0.750000000000000, 0.495864100000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 75 coordinates: [ 0.291349300000000, 0.250000000000000, 0.995864100000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 76 coordinates: [ 0.291349300000000, 0.750000000000000, 0.995864100000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 77 coordinates: [ 0.708650700000000, 0.250000000000000, 0.004135900000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 78 coordinates: [ 0.708650700000000, 0.750000000000000, 0.004135900000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 79 coordinates: [ 0.708650700000000, 0.250000000000000, 0.504135900000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 80 coordinates: [ 0.708650700000000, 0.750000000000000, 0.504135900000000 ] mass: 118.710000 reduced_to: 61born_effective_charge:- # 1 (O) - [ -2.330206560000000, 0.000000000000000, -1.582428980000000 ] - [ -0.000000000000000, -2.750384300000000, 0.000000000000000 ] - [ -1.930664910000000, -0.000000000000000, -2.444924710000000 ]- # 2 (O) - [ -2.330206560000000, 0.000000000000000, -1.582428980000000 ] - [ -0.000000000000000, -2.750384300000000, 0.000000000000000 ] - [ -1.930664910000000, -0.000000000000001, -2.444924710000000 ]- # 3 (F) - [ -1.905391850000000, 0.611572730000000, 0.858351830000000 ] - [ 0.578040250000000, -1.814607940000000, -0.284759090000000 ] - [ 0.924889580000000, -0.285817230000000, -1.504038360000000 ]- # 4 (F) - [ -1.905391850000000, 0.611572730000000, 0.858351830000000 ] - [ 0.578040250000000, -1.814607940000000, -0.284759090000000 ] - [ 0.924889580000000, -0.285817230000000, -1.504038360000000 ]- # 5 (F) - [ -1.905391850000000, -0.611572730000000, 0.858351830000000 ] - [ -0.578040250000000, -1.814607940000000, 0.284759090000000 ] - [ 0.924889580000000, 0.285817230000000, -1.504038360000000 ]- # 6 (F) - [ -1.905391850000000, -0.611572730000000, 0.858351830000000 ] - [ -0.578040250000000, -1.814607940000000, 0.284759090000000 ] - [ 0.924889580000000, 0.285817230000000, -1.504038360000000 ]- # 7 (Sn) - [ 2.946366870000000, -0.000000000000000, -0.516035710000000 ] - [ 0.000000000000000, 3.142259410000000, 0.000000000000000 ] - [ -0.587321870000000, -0.000000000000000, 2.528155100000000 ]- # 8 (Sn) - [ 2.946366870000000, -0.000000000000000, -0.516035710000000 ] - [ 0.000000000000000, 3.142259410000001, 0.000000000000000 ] - [ -0.587321870000000, -0.000000000000000, 2.528155100000000 ]- # 9 (Sn) - [ 3.194623400000000, -0.000000000000000, 0.381761040000000 ] - [ 0.000000000000000, 3.237340760000000, -0.000000000000000 ] - [ 0.668207610000000, 0.000000000000000, 2.924846340000000 ]- # 10 (Sn) - [ 3.194623400000000, -0.000000000000000, 0.381761040000000 ] - [ 0.000000000000000, 3.237340760000001, -0.000000000000000 ] - [ 0.668207610000000, 0.000000000000000, 2.924846340000000 ]dielectric_constant: - [ 4.847990590000000, 0.000000000000000, 0.412406050000000 ] - [ 0.000000000000000, 5.052435850000000, 0.000000000000000 ] - [ 0.412405780000000, 0.000000000000000, 5.462613080000000 ]displacements:- atom: 1 displacement: [ 0.0099994919106133, 0.0000000000000000, -0.0001008044124973 ] forces: - [ -0.0865175400000000, 0.0000000000000000, -0.0703510100000000 ] - [ 0.0079992500000000, 0.0000000000000000, 0.0056944700000000 ] - [ 0.0081699900000000, 0.0000000000000000, 0.0068568100000000 ] - [ 0.0083469900000000, 0.0000000000000000, 0.0060868700000000 ] - [ 0.0065300500000000, 0.0000000000000000, 0.0117810500000000 ] - [ -0.0081203700000000, 0.0000000000000000, -0.0058579100000000 ] - [ -0.0075266800000000, 0.0000000000000000, -0.0059298700000000 ] - [ -0.0083659100000000, 0.0000000000000000, -0.0060789900000000 ] - [ 0.0090702300000000, 0.0005114400000000, 0.0062626400000000 ] - [ 0.0090702300000000, -0.0005114400000000, 0.0062626400000000 ] - 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