# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a379c93-3122-4d81-b3f1-023d56831793/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 CaSnO3 / R-3 (148) / materials id 4190](https://mdr.nims.go.jp/datasets/d61d21bd-ded8-4df3-97c3-cd7848cc0389) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.753586576666669, 1.589783979999998, 5.075115243333328 ] # a - [ -2.753586603333330, 1.589783939999998, 5.075115243333328 ] # b - [ 0.000000026666669, -3.179567920000002, 5.075115243333328 ] # c points: - symbol: O # 1 coordinates: [ 0.035182290000000, 0.790367510000001, 0.443877010000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.790367500000000, 0.443877020000001, 0.035182290000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.443877010000000, 0.035182300000001, 0.790367500000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.964817710000000, 0.209632490000002, 0.556122990000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.556122990000000, 0.964817700000001, 0.209632500000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.209632500000000, 0.556122980000002, 0.964817710000000 ] mass: 15.999400 - symbol: Ca # 7 coordinates: [ 0.362509150000000, 0.362509150000001, 0.362509150000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.637490850000000, 0.637490850000002, 0.637490850000000 ] mass: 40.078000 - symbol: Sn # 9 coordinates: [ 0.153865000000000, 0.153864990000001, 0.153865000000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.846135000000000, 0.846135010000002, 0.846135000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.181581360004836, 0.104836048973441, 0.065679953528385 ] # a* - [ -0.181581361527738, 0.104836045927638, 0.065679953528386 ] # b* - [ 0.000000001522902, -0.209672094901079, 0.065679953528385 ] # c*unit_cell: lattice: - [ 5.507173180000000, 0.000000040000000, 0.000000000000000 ] # a - [ -2.753586630000000, 4.769351860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.225345730000001 ] # c points: - symbol: O # 1 coordinates: [ 0.612040020000000, 0.979265260000000, 0.423142270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.367225230000000, 0.387959980000000, 0.423142270000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.020734740000000, 0.632774770000000, 0.423142270000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: O # 13 coordinates: [ 0.945373350000000, 0.645931930000000, 0.089808940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.700558560000000, 0.054626650000000, 0.089808940000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.354068070000000, 0.299441440000000, 0.089808940000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.721293310000000, 0.687401410000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.312598590000000, 0.033891900000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.966108100000000, 0.278706690000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 6 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362509150000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.637490850000000 ] mass: 40.078000 reduced_to: 20 - symbol: Ca # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.695842490000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.970824180000000 ] mass: 40.078000 reduced_to: 20 - symbol: Ca # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.029175820000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.304157510000000 ] mass: 40.078000 reduced_to: 20 - symbol: Sn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.487198330000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.512801670000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.820531670000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846135000000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153865000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.179468330000000 ] mass: 118.710000 reduced_to: 26supercell: lattice: - [ 11.014346359999999, 0.000000080000000, 0.000000000000000 ] # a - [ -5.507173260000000, 9.538703720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.225345730000001 ] # c points: - symbol: O # 1 coordinates: [ 0.306020010000000, 0.489632630000000, 0.423142270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.806020010000000, 0.489632630000000, 0.423142270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.306020010000000, 0.989632630000000, 0.423142270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.806020010000000, 0.989632630000000, 0.423142270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.183612615000000, 0.193979990000000, 0.423142270000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.683612615000000, 0.193979990000000, 0.423142270000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.183612615000000, 0.693979990000000, 0.423142270000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 62 coordinates: [ 0.860646655000000, 0.343700705000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 63 coordinates: [ 0.360646655000000, 0.843700705000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 64 coordinates: [ 0.860646655000000, 0.843700705000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 65 coordinates: [ 0.156299295000000, 0.016945950000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.656299295000000, 0.016945950000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 67 coordinates: [ 0.156299295000000, 0.516945950000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 68 coordinates: [ 0.656299295000000, 0.516945950000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 69 coordinates: [ 0.483054050000000, 0.139353345000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.983054050000000, 0.139353345000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 71 coordinates: [ 0.483054050000000, 0.639353345000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 72 coordinates: [ 0.983054050000000, 0.639353345000000, 0.243524400000000 ] mass: 15.999400 reduced_to: 21 - symbol: Ca # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362509150000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.362509150000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.362509150000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.362509150000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.637490850000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.637490850000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.637490850000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.637490850000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.695842490000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.695842490000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.695842490000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.695842490000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.970824180000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.970824180000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.970824180000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.970824180000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.029175820000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.029175820000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.029175820000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.029175820000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.304157510000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.304157510000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.304157510000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.304157510000000 ] mass: 40.078000 reduced_to: 77 - symbol: Sn # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.487198330000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.487198330000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.487198330000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.487198330000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.512801670000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.512801670000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.512801670000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.512801670000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.820531670000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.820531670000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.820531670000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.820531670000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846135000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.846135000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.846135000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.846135000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153865000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.153865000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.153865000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.153865000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.179468330000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.179468330000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.179468330000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.179468330000000 ] mass: 118.710000 reduced_to: 101born_effective_charge:- # 1 (O) - [ -1.912480030000000, -0.052394490000000, 0.293428230000000 ] - [ -0.073130090000000, -2.431821180000000, -0.141486860000000 ] - [ 0.413201210000000, -0.182122690000000, -1.934278190000000 ]- # 2 (O) - [ -2.247632154971991, 0.266630260168031, -0.269245330426346 ] - [ 0.245894659002855, -2.096669055028010, -0.183372871341095 ] - [ -0.364323480641630, -0.266781399788313, -1.934278190000000 ]- # 3 (O) - 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