# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41be962e-1c10-40a0-9f7d-d635fe5b59f7/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 Y2Si2O7 / P2_1/m (11) / materials id 561531](https://mdr.nims.go.jp/datasets/dd39179e-d8bf-4b6f-9c8f-420a048ea28c) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.064012590000000, 0.000000000000000, 0.002817480000000 ] # a - [ 0.000000000000000, 8.005002910000000, 0.000000000000000 ] # b - 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symbol: O # 21 coordinates: [ 0.921147350000000, 0.919971960000000, 0.669878350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.463567110000000, 0.577589240000000, 0.202455270000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 10.128025180000000, 0.000000000000000, 0.005634960000000 ] # a - [ 0.000000000000000, 8.005002910000000, 0.000000000000000 ] # b - [ -4.328621680000000, 0.000000000000000, 14.069505360000001 ] # c points: - symbol: Y # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 5 - 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symbol: Y # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.262686120000000, 0.750000000000000, 0.053310830000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.762686120000000, 0.750000000000000, 0.053310830000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.262686120000000, 0.750000000000000, 0.553310830000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.762686120000000, 0.750000000000000, 0.553310830000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.449832020000000, 0.250000000000000, 0.159101090000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.949832020000000, 0.250000000000000, 0.159101090000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.449832020000000, 0.250000000000000, 0.659101090000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.949832020000000, 0.250000000000000, 0.659101090000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.237313880000000, 0.250000000000000, 0.446689170000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.737313880000000, 0.250000000000000, 0.446689170000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.237313880000000, 0.250000000000000, 0.946689170000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.737313880000000, 0.250000000000000, 0.946689170000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.050167980000000, 0.750000000000000, 0.340898910000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.550167980000000, 0.750000000000000, 0.340898910000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.050167980000000, 0.750000000000000, 0.840898910000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.550167980000000, 0.750000000000000, 0.840898910000000 ] mass: 28.085500 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.127119940000000, 0.750000000000000, 0.457585520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.627119940000000, 0.750000000000000, 0.457585520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.127119940000000, 0.750000000000000, 0.957585520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.627119940000000, 0.750000000000000, 0.957585520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.408504455000000, 0.750000000000000, 0.028371135000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.908504455000000, 0.750000000000000, 0.028371135000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.408504455000000, 0.750000000000000, 0.528371135000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.908504455000000, 0.750000000000000, 0.528371135000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.460573675000000, 0.580028040000000, 0.334939175000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.960573675000000, 0.580028040000000, 0.334939175000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.460573675000000, 0.580028040000000, 0.834939175000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.960573675000000, 0.580028040000000, 0.834939175000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.160400785000000, 0.750000000000000, 0.280140065000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.660400785000000, 0.750000000000000, 0.280140065000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.160400785000000, 0.750000000000000, 0.780140065000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.660400785000000, 0.750000000000000, 0.780140065000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.268216445000000, 0.077589240000000, 0.398772365000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.768216445000000, 0.077589240000000, 0.398772365000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.268216445000000, 0.077589240000000, 0.898772365000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.768216445000000, 0.077589240000000, 0.898772365000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.372880060000000, 0.250000000000000, 0.042414480000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.872880060000000, 0.250000000000000, 0.042414480000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.372880060000000, 0.250000000000000, 0.542414480000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.872880060000000, 0.250000000000000, 0.542414480000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.039426325000000, 0.080028040000000, 0.165060825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.539426325000000, 0.080028040000000, 0.165060825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.039426325000000, 0.080028040000000, 0.665060825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.539426325000000, 0.080028040000000, 0.665060825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.339599215000000, 0.250000000000000, 0.219859935000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.839599215000000, 0.250000000000000, 0.219859935000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.339599215000000, 0.250000000000000, 0.719859935000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.839599215000000, 0.250000000000000, 0.719859935000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.091495545000000, 0.250000000000000, 0.471628865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.591495545000000, 0.250000000000000, 0.471628865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.091495545000000, 0.250000000000000, 0.971628865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.591495545000000, 0.250000000000000, 0.971628865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.231783555000000, 0.922410760000000, 0.101227635000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.731783555000000, 0.922410760000000, 0.101227635000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.231783555000000, 0.922410760000000, 0.601227635000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.731783555000000, 0.922410760000000, 0.601227635000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.039426325000000, 0.419971960000000, 0.165060825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.539426325000000, 0.419971960000000, 0.165060825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.039426325000000, 0.419971960000000, 0.665060825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.539426325000000, 0.419971960000000, 0.665060825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.268216445000000, 0.422410760000000, 0.398772365000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.768216445000000, 0.422410760000000, 0.398772365000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.268216445000000, 0.422410760000000, 0.898772365000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.768216445000000, 0.422410760000000, 0.898772365000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.460573675000000, 0.919971960000000, 0.334939175000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.960573675000000, 0.919971960000000, 0.334939175000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.460573675000000, 0.919971960000000, 0.834939175000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.960573675000000, 0.919971960000000, 0.834939175000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.231783555000000, 0.577589240000000, 0.101227635000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.731783555000000, 0.577589240000000, 0.101227635000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.231783555000000, 0.577589240000000, 0.601227635000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.731783555000000, 0.577589240000000, 0.601227635000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Y) - [ 3.661345880000000, -0.195900080000000, 0.114107510000000 ] - [ 0.150318460000000, 4.206986270000000, -0.179121280000000 ] - [ 0.121339640000000, -0.114650550000000, 3.727373360000000 ]- # 2 (Y) - [ 3.661345880000000, 0.195900080000000, 0.114107510000000 ] - [ -0.150318460000000, 4.206986270000000, 0.179121280000000 ] - [ 0.121339640000000, 0.114650550000000, 3.727373360000000 ]- # 3 (Y) - [ 3.653653250000000, 0.402908820000000, 0.334785300000000 ] - [ 0.004952650000000, 3.629773740000000, -0.096648620000000 ] - [ 0.336099980000000, -0.351271440000000, 4.532050430000000 ]- # 4 (Y) - [ 3.653653250000000, -0.402908820000000, 0.334785300000000 ] - [ -0.004952650000000, 3.629773740000000, 0.096648620000000 ] - [ 0.336099980000000, 0.351271440000000, 4.532050430000000 ]- # 5 (Si) - [ 3.430973580000000, 0.000000000000000, -0.074823430000000 ] - [ 0.000000000000000, 3.180644630000000, 0.000000000000000 ] - [ -0.095453790000000, 0.000000000000000, 2.744489990000000 ]- # 6 (Si) - [ 3.330587210000000, 0.000000000000000, -0.331573980000000 ] - [ 0.000000000000000, 3.125885450000000, 0.000000000000000 ] - [ -0.351269370000000, 0.000000000000000, 2.961406540000000 ]- # 7 (Si) - [ 3.430973580000000, 0.000000000000000, -0.074823430000000 ] - [ 0.000000000000000, 3.180644630000000, 0.000000000000000 ] - [ -0.095453790000000, 0.000000000000000, 2.744489990000000 ]- # 8 (Si) - [ 3.330587210000000, 0.000000000000000, -0.331573980000000 ] - [ 0.000000000000000, 3.125885450000000, 0.000000000000000 ] - [ -0.351269370000000, 0.000000000000000, 2.961406540000000 ]- # 9 (O) - [ -1.735784830000000, 0.000000000000000, -0.509133640000000 ] - [ 0.000000000000000, -1.664276090000000, 0.000000000000000 ] - [ -0.473375620000000, 0.000000000000000, -2.613849300000000 ]- # 10 (O) - [ -2.556017030000000, 0.000000000000000, 0.451034220000000 ] - [ 0.000000000000000, -2.460331730000000, 0.000000000000000 ] - [ 0.349394800000000, 0.000000000000000, -1.154841130000000 ]- # 11 (O) - [ -2.033480110000000, -0.522088010000000, -0.283999270000000 ] - [ -0.661070720000000, -1.883962660000000, 0.027514560000000 ] - [ -0.345159400000000, -0.077609460000000, -2.057174350000000 ]- # 12 (O) - [ -2.257416950000000, 0.000000000000000, 0.598942480000000 ] - [ 0.000000000000000, -2.340784930000000, 0.000000000000000 ] - [ 0.706256320000000, 0.000000000000000, -1.479314240000000 ]- # 13 (O) - [ -1.730190440000000, 0.279984900000000, -0.007669960000000 ] - [ 0.429781320000000, -1.954986010000000, -0.429246910000000 ] - [ 0.048663420000000, -0.411723590000000, -2.301483470000000 ]- # 14 (O) - [ -1.735784830000000, 0.000000000000000, -0.509133640000000 ] - [ 0.000000000000000, -1.664276090000000, 0.000000000000000 ] - [ -0.473375620000000, 0.000000000000000, -2.613849300000000 ]- # 15 (O) - [ -2.033480110000000, 0.522088010000000, -0.283999270000000 ] - 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