# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38524939-3e30-40b5-be22-17a7925be607/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 NaLa2TaO6 / P2_1/c (14) / materials id 13019](https://mdr.nims.go.jp/datasets/b39ea778-913c-462e-b672-669f10338b2f) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.657451820000000, 0.000000000000000, 0.004236960000000 ] # a - [ 0.000000000000000, 5.960956580000000, 0.000000000000000 ] # b - [ -5.513963390000000, 0.000000000000000, 8.127786250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.256735250000000, 0.276653310000000, 0.425803300000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.743264750000000, 0.776653310000000, 0.074196700000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.743264750000000, 0.723346690000000, 0.574196700000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.256735250000000, 0.223346690000000, 0.925803300000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.394291660000000, 0.943413800000000, 0.272219190000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.605708340000000, 0.443413800000000, 0.227780810000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.605708340000000, 0.056586200000000, 0.727780810000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.394291660000000, 0.556586200000000, 0.772219190000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.161175090000000, 0.675730980000000, 0.948062970000000 ] mass: 15.999400 - 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symbol: Ta # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.176668263025459, 0.000000000000000, 0.119853340692525 ] # a* - [ 0.000000000000000, 0.167758309690623, 0.000000000000000 ] # b* - [ -0.000092095970623, 0.000000000000000, 0.122972252892307 ] # c*unit_cell: lattice: - [ 5.657451820000000, 0.000000000000000, 0.004236960000000 ] # a - [ 0.000000000000000, 5.960956580000000, 0.000000000000000 ] # b - [ -5.513963390000000, 0.000000000000000, 8.127786250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.256735250000000, 0.276653310000000, 0.425803300000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.743264750000000, 0.776653310000000, 0.074196700000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.743264750000000, 0.723346690000000, 0.574196700000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.256735250000000, 0.223346690000000, 0.925803300000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.394291660000000, 0.943413800000000, 0.272219190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.605708340000000, 0.443413800000000, 0.227780810000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.605708340000000, 0.056586200000000, 0.727780810000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.394291660000000, 0.556586200000000, 0.772219190000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.161175090000000, 0.675730980000000, 0.948062970000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.838824910000000, 0.175730980000000, 0.551937030000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.838824910000000, 0.324269020000000, 0.051937030000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.161175090000000, 0.824269020000000, 0.448062970000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: La # 15 coordinates: [ 0.225976800000000, 0.939462060000000, 0.744408720000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.774023200000000, 0.439462060000000, 0.755591280000000 ] mass: 138.905470 reduced_to: 16 - symbol: La # 17 coordinates: [ 0.225976800000000, 0.560537940000000, 0.244408720000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.774023200000000, 0.060537940000000, 0.255591280000000 ] mass: 138.905470 reduced_to: 18 - symbol: Ta # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 19 - symbol: Ta # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 20supercell: lattice: - [ 11.314903640000001, 0.000000000000000, 0.008473920000000 ] # a - [ 0.000000000000000, 11.921913160000001, 0.000000000000000 ] # b - [ -5.513963390000000, 0.000000000000000, 8.127786250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.128367625000000, 0.138326655000000, 0.425803300000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.628367625000000, 0.138326655000000, 0.425803300000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.128367625000000, 0.638326655000000, 0.425803300000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.628367625000000, 0.638326655000000, 0.425803300000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.371632375000000, 0.388326655000000, 0.074196700000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.871632375000000, 0.388326655000000, 0.074196700000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.371632375000000, 0.888326655000000, 0.074196700000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.871632375000000, 0.888326655000000, 0.074196700000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.371632375000000, 0.361673345000000, 0.574196700000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.871632375000000, 0.361673345000000, 0.574196700000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.371632375000000, 0.861673345000000, 0.574196700000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.871632375000000, 0.861673345000000, 0.574196700000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.128367625000000, 0.111673345000000, 0.925803300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.628367625000000, 0.111673345000000, 0.925803300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.128367625000000, 0.611673345000000, 0.925803300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.628367625000000, 0.611673345000000, 0.925803300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.197145830000000, 0.471706900000000, 0.272219190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.697145830000000, 0.471706900000000, 0.272219190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.197145830000000, 0.971706900000000, 0.272219190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.697145830000000, 0.971706900000000, 0.272219190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.302854170000000, 0.221706900000000, 0.227780810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.802854170000000, 0.221706900000000, 0.227780810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.302854170000000, 0.721706900000000, 0.227780810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.802854170000000, 0.721706900000000, 0.227780810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.302854170000000, 0.028293100000000, 0.727780810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.802854170000000, 0.028293100000000, 0.727780810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.302854170000000, 0.528293100000000, 0.727780810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.802854170000000, 0.528293100000000, 0.727780810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.197145830000000, 0.278293100000000, 0.772219190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.697145830000000, 0.278293100000000, 0.772219190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.197145830000000, 0.778293100000000, 0.772219190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.697145830000000, 0.778293100000000, 0.772219190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.080587545000000, 0.337865490000000, 0.948062970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.580587545000000, 0.337865490000000, 0.948062970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.080587545000000, 0.837865490000000, 0.948062970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.580587545000000, 0.837865490000000, 0.948062970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.419412455000000, 0.087865490000000, 0.551937030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.919412455000000, 0.087865490000000, 0.551937030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.419412455000000, 0.587865490000000, 0.551937030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.919412455000000, 0.587865490000000, 0.551937030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.419412455000000, 0.162134510000000, 0.051937030000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.919412455000000, 0.162134510000000, 0.051937030000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.419412455000000, 0.662134510000000, 0.051937030000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.919412455000000, 0.662134510000000, 0.051937030000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.080587545000000, 0.412134510000000, 0.448062970000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.580587545000000, 0.412134510000000, 0.448062970000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.080587545000000, 0.912134510000000, 0.448062970000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.580587545000000, 0.912134510000000, 0.448062970000000 ] mass: 15.999400 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: La # 57 coordinates: [ 0.112988400000000, 0.469731030000000, 0.744408720000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 58 coordinates: [ 0.612988400000000, 0.469731030000000, 0.744408720000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 59 coordinates: [ 0.112988400000000, 0.969731030000000, 0.744408720000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 60 coordinates: [ 0.612988400000000, 0.969731030000000, 0.744408720000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 61 coordinates: [ 0.387011600000000, 0.219731030000000, 0.755591280000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 62 coordinates: [ 0.887011600000000, 0.219731030000000, 0.755591280000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 63 coordinates: [ 0.387011600000000, 0.719731030000000, 0.755591280000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 64 coordinates: [ 0.887011600000000, 0.719731030000000, 0.755591280000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 65 coordinates: [ 0.112988400000000, 0.280268970000000, 0.244408720000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 66 coordinates: [ 0.612988400000000, 0.280268970000000, 0.244408720000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 67 coordinates: [ 0.112988400000000, 0.780268970000000, 0.244408720000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 68 coordinates: [ 0.612988400000000, 0.780268970000000, 0.244408720000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 69 coordinates: [ 0.387011600000000, 0.030268970000000, 0.255591280000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 70 coordinates: [ 0.887011600000000, 0.030268970000000, 0.255591280000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 71 coordinates: [ 0.387011600000000, 0.530268970000000, 0.255591280000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 72 coordinates: [ 0.887011600000000, 0.530268970000000, 0.255591280000000 ] mass: 138.905470 reduced_to: 69 - symbol: Ta # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.154329620000000, 0.275894490000000, -0.484830440000000 ] - [ 0.298194600000000, -3.411999760000000, 0.852467300000000 ] - [ -0.525875380000000, 0.907696220000000, -2.265045310000000 ]- # 2 (O) - [ -2.154329620000000, -0.275894490000000, -0.484830440000000 ] - [ -0.298194600000000, -3.411999760000000, -0.852467300000000 ] - [ -0.525875380000000, -0.907696220000000, -2.265045310000000 ]- # 3 (O) - [ -2.154329620000000, 0.275894490000000, -0.484830440000000 ] - [ 0.298194600000000, -3.411999760000000, 0.852467300000000 ] - [ -0.525875380000000, 0.907696220000000, -2.265045310000000 ]- # 4 (O) - [ -2.154329620000000, -0.275894490000000, -0.484830440000000 ] - [ -0.298194600000000, -3.411999760000000, -0.852467300000000 ] - [ -0.525875380000000, -0.907696220000000, -2.265045310000000 ]- # 5 (O) - [ -2.759722600000000, -0.474775980000000, 0.783659450000000 ] - [ -0.427973290000000, -2.306378790000000, -0.510680490000000 ] - [ 0.702700850000000, -0.499066060000000, -2.832970210000000 ]- # 6 (O) - [ -2.759722600000000, 0.474775980000000, 0.783659450000000 ] - [ 0.427973290000000, -2.306378790000000, 0.510680490000000 ] - [ 0.702700850000000, 0.499066060000000, -2.832970210000000 ]- # 7 (O) - [ -2.759722600000000, -0.474775980000000, 0.783659450000000 ] - [ -0.427973290000000, -2.306378790000000, -0.510680490000000 ] - [ 0.702700850000000, -0.499066060000000, -2.832970210000000 ]- # 8 (O) - [ -2.759722600000000, 0.474775980000000, 0.783659450000000 ] - [ 0.427973290000000, -2.306378790000000, 0.510680490000000 ] - [ 0.702700850000000, 0.499066060000000, -2.832970210000000 ]- # 9 (O) - [ -3.154104010000001, 0.209551780000000, -0.408920590000000 ] - [ 0.190683940000000, -2.141227410000000, 0.245341760000000 ] - [ -0.504174340000000, 0.088701980000000, -2.281949610000000 ]- # 10 (O) - [ -3.154104010000001, -0.209551780000000, -0.408920590000000 ] - [ -0.190683940000000, -2.141227410000000, -0.245341760000000 ] - [ -0.504174340000000, -0.088701980000000, -2.281949610000000 ]- # 11 (O) - [ -3.154104010000001, 0.209551780000000, -0.408920590000000 ] - [ 0.190683940000000, -2.141227410000000, 0.245341760000000 ] - [ -0.504174340000000, 0.088701980000000, -2.281949610000000 ]- # 12 (O) - [ -3.154104010000001, -0.209551780000000, -0.408920590000000 ] - [ -0.190683940000000, -2.141227410000000, -0.245341760000000 ] - [ -0.504174340000000, -0.088701980000000, -2.281949610000000 ]- # 13 (Na) - [ 1.145239200000000, 0.065721160000000, -0.072095340000000 ] - [ -0.022300420000000, 1.217436380000000, 0.045296510000000 ] - [ 0.043928260000000, 0.052950370000000, 1.168657170000000 ]- # 14 (Na) - [ 1.145239200000000, -0.065721160000000, -0.072095340000000 ] - [ 0.022300420000000, 1.217436380000000, -0.045296510000000 ] - [ 0.043928260000000, -0.052950370000000, 1.168657170000000 ]- # 15 (La) - [ 4.423732050000000, -0.290840820000000, 0.333029500000000 ] - [ -0.125968360000000, 4.372471490000000, -0.035658370000000 ] - [ -0.127731340000000, -0.469159000000000, 3.822698710000000 ]- # 16 (La) - [ 4.423732050000000, 0.290840820000000, 0.333029500000000 ] - [ 0.125968360000000, 4.372471490000000, 0.035658370000000 ] - [ -0.127731340000000, 0.469159000000000, 3.822698710000000 ]- # 17 (La) - [ 4.423732050000000, 0.290840820000000, 0.333029500000000 ] - [ 0.125968360000000, 4.372471490000000, 0.035658370000000 ] - [ -0.127731340000000, 0.469159000000000, 3.822698710000000 ]- # 18 (La) - [ 4.423732050000000, -0.290840820000000, 0.333029500000000 ] - [ -0.125968360000000, 4.372471490000000, -0.035658370000000 ] - [ -0.127731340000000, -0.469159000000000, 3.822698710000000 ]- # 19 (Ta) - [ 6.143609150000001, 0.121482550000000, -0.373780520000000 ] - [ 0.901713480000000, 5.756832550000000, -0.267161850000000 ] - [ 0.866232150000000, 0.259403410000000, 5.945875660000000 ]- # 20 (Ta) - [ 6.143609150000001, -0.121482550000000, -0.373780520000000 ] - [ -0.901713480000000, 5.756832550000000, 0.267161850000000 ] - [ 0.866232150000000, -0.259403410000000, 5.945875660000000 ]dielectric_constant: - 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