# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7780fa75-4c3f-49ea-951a-cd39930f15ae/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 Na8SnO6 / P6_3cm (185) / materials id 761931](https://mdr.nims.go.jp/datasets/fa0d359d-433e-4d92-a332-5927de749e28) ## 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: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.424103680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.212051840000000, 5.563436980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.760023190000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.300144220000000, 0.300144220000000, 0.230869000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.400473420000000, 0.400473420000000, 0.875105620000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.599526580000000, 0.599526580000000, 0.375105620000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.699855780000000, 0.699855780000000, 0.730869000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590236910000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090236910000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.699855780000000, 0.230869000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.599526580000000, 0.875105620000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.400473420000000, 0.375105620000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.300144220000000, 0.000000000000000, 0.730869000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.300144220000000, 0.730869000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.400473420000000, 0.000000000000000, 0.375105620000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.090236910000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.590236910000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.599526580000000, 0.000000000000000, 0.875105620000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.699855780000000, 0.000000000000000, 0.230869000000000 ] mass: 22.989769 - symbol: Sn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.003151420000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.503151420000000 ] mass: 118.710000 - symbol: O # 19 coordinates: [ 0.293160400000000, 0.293160400000000, 0.049092610000000 ] mass: 15.999400 - 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symbol: O # 30 coordinates: [ 0.706839600000000, 0.000000000000000, 0.049092610000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.155663739225330, 0.089872501800137, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.179745003600274, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078369763527052 ] # c*unit_cell: lattice: - [ 6.424103680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.212051840000000, 5.563436980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.760023190000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.300144220000000, 0.300144220000000, 0.230869000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.400473420000000, 0.400473420000000, 0.875105620000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.599526580000000, 0.599526580000000, 0.375105620000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.699855780000000, 0.699855780000000, 0.730869000000000 ] mass: 22.989769 reduced_to: 4 - 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[ -6.424103680000000, 11.126873959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.760023190000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.150072110000000, 0.150072110000000, 0.230869000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.650072110000000, 0.150072110000000, 0.230869000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.150072110000000, 0.650072110000000, 0.230869000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.650072110000000, 0.650072110000000, 0.230869000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.200236710000000, 0.200236710000000, 0.875105620000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.700236710000000, 0.200236710000000, 0.875105620000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.200236710000000, 0.700236710000000, 0.875105620000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.700236710000000, 0.700236710000000, 0.875105620000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.299763290000000, 0.299763290000000, 0.375105620000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.799763290000000, 0.299763290000000, 0.375105620000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.299763290000000, 0.799763290000000, 0.375105620000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.799763290000000, 0.799763290000000, 0.375105620000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.349927890000000, 0.349927890000000, 0.730869000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.849927890000000, 0.349927890000000, 0.730869000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.349927890000000, 0.849927890000000, 0.730869000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.849927890000000, 0.849927890000000, 0.730869000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.590236910000000 ] mass: 22.989769 reduced_to: 17 - 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symbol: Na # 27 coordinates: [ 0.000000000000000, 0.849927890000000, 0.230869000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.849927890000000, 0.230869000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.299763290000000, 0.875105620000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.299763290000000, 0.875105620000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.799763290000000, 0.875105620000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.799763290000000, 0.875105620000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.000000000000000, 0.200236710000000, 0.375105620000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.500000000000000, 0.200236710000000, 0.375105620000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.000000000000000, 0.700236710000000, 0.375105620000000 ] mass: 22.989769 reduced_to: 33 - 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symbol: O # 99 coordinates: [ 0.000000000000000, 0.853419800000000, 0.049092610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.853419800000000, 0.049092610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.146580200000000, 0.000000000000000, 0.549092610000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.646580200000000, 0.000000000000000, 0.549092610000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.146580200000000, 0.500000000000000, 0.549092610000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.646580200000000, 0.500000000000000, 0.549092610000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.146580200000000, 0.549092610000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.146580200000000, 0.549092610000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.646580200000000, 0.549092610000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.646580200000000, 0.549092610000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.279872160000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.279872160000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.279872160000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.279872160000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.779872160000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.779872160000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.779872160000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.779872160000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.353419800000000, 0.000000000000000, 0.049092610000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.853419800000000, 0.000000000000000, 0.049092610000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.353419800000000, 0.500000000000000, 0.049092610000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.853419800000000, 0.500000000000000, 0.049092610000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Na) - [ 0.917968640000000, -0.012792180000000, 0.029715800000000 ] - [ -0.012792180000000, 0.903197510000000, 0.051469280000000 ] - [ -0.028863390000000, -0.049992850000000, 1.006033050000000 ]- # 2 (Na) - [ 0.890603100000000, 0.079802120000000, -0.054179460000000 ] - [ 0.079802120000000, 0.982750650000000, -0.093841570000000 ] - [ -0.037530820000000, -0.065005280000000, 0.781986030000000 ]- # 3 (Na) - [ 0.890603100000000, 0.079802120000000, 0.054179460000000 ] - [ 0.079802120000000, 0.982750650000000, 0.093841570000000 ] - [ 0.037530820000000, 0.065005280000000, 0.781986030000000 ]- # 4 (Na) - [ 0.917968640000000, -0.012792180000000, -0.029715800000000 ] - [ -0.012792180000000, 0.903197510000000, -0.051469280000000 ] - [ 0.028863390000000, 0.049992850000000, 1.006033050000000 ]- # 5 (Na) - [ 1.029824100000000, 0.126531100000000, 0.000000000000000 ] - [ -0.126531100000000, 1.029824100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.080549590000000 ]- # 6 (Na) - [ 1.029824100067462, -0.126531099883153, 0.000000000000000 ] - [ 0.126531100116847, 1.029824099932538, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.080549590000000 ]- # 7 (Na) - [ 0.917968645349783, 0.012792176895550, 0.029715803967053 ] - [ 0.012792176927052, 0.903197504650217, -0.051469277709621 ] - [ -0.028863383134239, 0.049992853963949, 1.006033050000000 ]- # 8 (Na) - [ 0.890603099304146, -0.079802119499989, -0.054179453500983 ] - [ -0.079802119696508, 0.982750650695854, 0.093841573752209 ] - [ -0.037530813894779, 0.065005283524851, 0.781986030000000 ]- # 9 (Na) - [ 0.890603099304146, -0.079802119499989, 0.054179453500983 ] - [ -0.079802119696508, 0.982750650695854, -0.093841573752209 ] - [ 0.037530813894779, -0.065005283524851, 0.781986030000000 ]- # 10 (Na) - [ 0.895811939650217, 0.000000003080823, 0.059431603967053 ] - [ 0.000000003096574, 0.925354210349783, 0.000000002290379 ] - [ -0.057726773134239, 0.000000003963949, 1.006033050000000 ]- # 11 (Na) - [ 0.917968645349783, 0.012792176895550, -0.029715803967053 ] - [ 0.012792176927052, 0.903197504650217, 0.051469277709621 ] - [ 0.028863383134239, -0.049992853963949, 1.006033050000000 ]- # 12 (Na) - [ 1.028824425695854, -0.000000000352622, -0.108358913500983 ] - [ -0.000000000450881, 0.844529324304146, 0.000000003752209 ] - [ -0.075061633894779, 0.000000003524851, 0.781986030000000 ]- # 13 (Na) - [ 1.029824100067462, 0.126531099883153, 0.000000000000000 ] - [ -0.126531100116847, 1.029824099932538, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.080549590000000 ]- # 14 (Na) - [ 1.029824099932538, -0.126531099883153, 0.000000000000000 ] - [ 0.126531100116847, 1.029824100067462, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.080549590000000 ]- # 15 (Na) - [ 1.028824425695854, -0.000000000352622, 0.108358913500983 ] - [ -0.000000000450881, 0.844529324304146, -0.000000003752209 ] - [ 0.075061633894779, -0.000000003524851, 0.781986030000000 ]- # 16 (Na) - [ 0.895811939650217, 0.000000003080823, -0.059431603967053 ] - [ 0.000000003096574, 0.925354210349783, -0.000000002290379 ] - [ 0.057726773134239, -0.000000003963949, 1.006033050000000 ]- # 17 (Sn) - [ 2.674390170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.674390170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.721480400000000 ]- # 18 (Sn) - [ 2.674390170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.674390170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.721480400000000 ]- # 19 (O) - [ -1.564003270000000, -0.293713720000000, -0.123161190000000 ] - [ -0.293713720000000, -1.903154670000000, -0.213321440000000 ] - [ -0.114825140000000, -0.198882980000000, -1.603921580000000 ]- # 20 (O) - [ -1.564003270000000, -0.293713720000000, 0.123161190000000 ] - [ -0.293713720000000, -1.903154670000000, 0.213321440000000 ] - [ 0.114825140000000, 0.198882980000000, -1.603921580000000 ]- # 21 (O) - [ -1.776626290000000, -0.028683920000000, 0.000000000000000 ] - [ 0.028683920000000, -1.776626290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.631124950000000 ]- # 22 (O) - [ -1.521828750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.521828750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.172622190000000 ]- # 23 (O) - [ -1.521828750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.521828750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.172622190000000 ]- # 24 (O) - [ -1.776626290015293, 0.028683919973511, 0.000000000000000 ] - [ -0.028683920026489, -1.776626289984707, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.631124950000000 ]- # 25 (O) - [ -1.564003277039970, 0.293713723702883, -0.123161191098143 ] - [ 0.293713724426175, -1.903154662960030, 0.213321439365987 ] - [ -0.114825143166390, 0.198882978171884, -1.603921580000000 ]- # 26 (O) - [ -2.072730362960030, -0.000000004245352, -0.246322381098143 ] - [ -0.000000003883706, -1.394427577039971, -0.000000000634013 ] - [ -0.229650283166390, -0.000000001828116, -1.603921580000000 ]- # 27 (O) - [ -1.564003277039970, 0.293713723702883, 0.123161191098143 ] - [ 0.293713724426175, -1.903154662960030, -0.213321439365987 ] - [ 0.114825143166390, -0.198882978171884, -1.603921580000000 ]- # 28 (O) - [ -1.776626290015293, -0.028683919973511, 0.000000000000000 ] - [ 0.028683920026489, -1.776626289984707, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.631124950000000 ]- # 29 (O) - [ -1.776626289984707, 0.028683919973512, 0.000000000000000 ] - [ -0.028683920026489, -1.776626290015293, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.631124950000000 ]- # 30 (O) - [ -2.072730362960030, -0.000000004245352, 0.246322381098143 ] - [ -0.000000003883706, -1.394427577039971, 0.000000000634013 ] - [ 0.229650283166390, 0.000000001828116, -1.603921580000000 ]dielectric_constant: - [ 3.277504090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.277504080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.273897760000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0370449100000000, 0.0010774000000000, -0.0019024900000000 ] - [ 0.0006919700000000, 0.0000289500000000, 0.0000869100000000 ] - [ 0.0001225800000000, -0.0002999900000000, -0.0000416200000000 ] - [ 0.0000321800000000, 0.0002585500000000, 0.0000246100000000 ] - [ -0.0001415900000000, -0.0000245200000000, -0.0000443500000000 ] - [ 0.0001558200000000, 0.0000482900000000, -0.0000056200000000 ] - [ -0.0000210000000000, -0.0000663000000000, -0.0000178000000000 ] - 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