# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b979423d-204e-4f9e-9471-fa9d6c6a4c30/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 Na8Si6SnO18 / R-3m (166) / materials id 560597](https://mdr.nims.go.jp/datasets/27b4f549-833b-471e-8924-11abb393de68) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.117969826666672, 2.954861253333330, 4.422997663333328 ] # a - [ -5.117969823333328, 2.954861253333330, 4.422997663333328 ] # b - [ -0.000000003333329, -5.909722506666670, 4.422997663333328 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.499999990000001, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.243736350000000, 0.243736360000003, 0.243736350000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.756263650000000, 0.756263660000001, 0.756263650000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.999999990000003, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000010000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000010000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.500000000000000, 1.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Si # 9 coordinates: [ 0.721721980000000, 0.264895280000001, 0.721721980000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.264895270000000, 0.721721990000001, 0.721721980000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.735104730000000, 0.278278030000000, 0.278278020000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.278278020000000, 0.735104740000000, 0.278278020000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.278278020000000, 0.278278030000000, 0.735104730000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.721721980000000, 0.721721990000001, 0.264895270000000 ] mass: 28.085500 - symbol: Sn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: O # 16 coordinates: [ 0.811375740000000, 0.811375740000001, 0.078656980000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.241886880000000, 0.758113130000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.788926300000000, 0.788926310000001, 0.451702540000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.758113130000000, 0.241886880000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.211073700000000, 0.548297440000003, 0.211073700000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.241886880000000, 0.500000000000000, 0.758113130000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.758113130000000, 0.241886880000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.078656980000000, 0.811375740000000, 0.811375740000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.188624270000000, 0.188624260000000, 0.921343030000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.921343030000000, 0.188624260000000, 0.188624270000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.548297460000000, 0.211073680000003, 0.211073700000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.188624270000000, 0.921343020000000, 0.188624270000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.758113130000000, 0.500000000000000, 0.241886880000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.211073700000000, 0.211073680000003, 0.548297460000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.451702540000000, 0.788926310000001, 0.788926300000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.811375740000000, 0.078656980000001, 0.811375740000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.241886880000000, 0.758113130000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.788926300000000, 0.451702550000001, 0.788926300000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.097694987875393, 0.056404227547343, 0.075363669326952 ] # a* - [ -0.097694987875393, 0.056404227657552, 0.075363669326952 ] # b* - [ 0.000000000000000, -0.112808455204895, 0.075363669326952 ] # c*unit_cell: lattice: - [ 10.235939650000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.117969820000000, 8.864583760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.268992989999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.833333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.910403020000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.422930320000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.166666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.833333330000000, 0.166666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.333333330000000, 0.166666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.333333330000000, 0.166666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243736350000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756263650000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.166666670000000, 0.333333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.833333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.166666670000000, 0.833333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.577069680000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.089596980000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.833333330000000, 0.666666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.166666670000000, 0.833333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 23 coordinates: [ 0.666666670000000, 0.833333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.833333330000000, 0.166666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 8 - symbol: Si # 25 coordinates: [ 0.485608900000000, 0.514391100000000, 0.236113080000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.028782190000000, 0.514391100000000, 0.236113080000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.637884470000000, 0.818942240000000, 0.097220260000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.181057760000000, 0.818942240000000, 0.097220260000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.181057760000000, 0.362115530000000, 0.097220260000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.485608900000000, 0.971217810000000, 0.236113080000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.152275570000000, 0.847724430000000, 0.569446410000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.695448860000000, 0.847724430000000, 0.569446410000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 33 coordinates: [ 0.304551140000000, 0.152275570000000, 0.430553590000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 34 coordinates: [ 0.847724430000000, 0.152275570000000, 0.430553590000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 35 coordinates: [ 0.847724430000000, 0.695448860000000, 0.430553590000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 36 coordinates: [ 0.152275570000000, 0.304551140000000, 0.569446410000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 37 coordinates: [ 0.818942240000000, 0.181057760000000, 0.902779740000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 38 coordinates: [ 0.362115530000000, 0.181057760000000, 0.902779740000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 39 coordinates: [ 0.971217810000000, 0.485608900000000, 0.763886920000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 40 coordinates: [ 0.514391100000000, 0.485608900000000, 0.763886920000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 41 coordinates: [ 0.514391100000000, 0.028782190000000, 0.763886920000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 42 coordinates: [ 0.818942240000000, 0.637884470000000, 0.902779740000000 ] mass: 28.085500 reduced_to: 30 - symbol: Sn # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.577572920000000, 0.155145840000000, 0.233802820000000 ] mass: 15.999400 reduced_to: 46 - 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symbol: O # 83 coordinates: [ 0.666666670000000, 0.075220210000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 84 coordinates: [ 0.779074580000000, 0.558149180000000, 0.009851720000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 85 coordinates: [ 0.666666670000000, 0.591446460000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.554258750000000, 0.445741250000000, 0.656814950000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 87 coordinates: [ 0.408553540000000, 0.075220210000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 88 coordinates: [ 0.924779790000000, 0.333333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 89 coordinates: [ 0.178187490000000, 0.089093750000000, 0.900469480000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 90 coordinates: [ 0.422427080000000, 0.844854160000000, 0.766197180000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 91 coordinates: [ 0.155145840000000, 0.577572920000000, 0.766197180000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.891482510000000, 0.445741250000000, 0.656814950000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 93 coordinates: [ 0.422427080000000, 0.577572920000000, 0.766197180000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.924779790000000, 0.591446460000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 95 coordinates: [ 0.554258750000000, 0.108517490000000, 0.656814950000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 96 coordinates: [ 0.441850820000000, 0.220925420000000, 0.009851720000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 97 coordinates: [ 0.910906250000000, 0.089093750000000, 0.900469480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 98 coordinates: [ 0.408553540000000, 0.333333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 99 coordinates: [ 0.779074580000000, 0.220925420000000, 0.009851720000000 ] mass: 15.999400 reduced_to: 63supercell: lattice: - [ 10.235939650000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.117969820000000, 8.864583760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.268992989999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.833333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.910403020000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.422930320000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.166666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.833333330000000, 0.166666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.333333330000000, 0.166666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.333333330000000, 0.166666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243736350000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756263650000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.166666670000000, 0.333333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.833333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.166666670000000, 0.833333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.577069680000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.089596980000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.833333330000000, 0.666666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.166666670000000, 0.833333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 23 coordinates: [ 0.666666670000000, 0.833333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.833333330000000, 0.166666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 8 - symbol: Si # 25 coordinates: [ 0.485608900000000, 0.514391100000000, 0.236113080000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.028782190000000, 0.514391100000000, 0.236113080000000 ] mass: 28.085500 reduced_to: 26 - 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