# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/efb2947f-8de9-4a15-b7fd-f2237a5284da/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 Sc2Si2O7 / C2/m (12) / materials id 5594](https://mdr.nims.go.jp/datasets/458f0d46-18c5-4d4e-af2b-70d071b09669) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.242980240000000, -4.250724320000000, 0.005557255000000 ] # a - [ 3.242980240000000, 4.250724320000000, 0.005557255000000 ] # b - [ -1.036121770000000, 0.000000000000000, 4.586841500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.922342890000000, 0.604695470000000, 0.788006590000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.395304530000000, 0.077657110000000, 0.211993410000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.077657110000000, 0.395304530000000, 0.211993410000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.604695470000000, 0.922342890000000, 0.788006590000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.602886780000000, 0.602886780000000, 0.278711000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.397113220000000, 0.397113220000000, 0.721289000000000 ] mass: 15.999400 - symbol: Si # 8 coordinates: [ 0.226183310000000, 0.226183310000000, 0.407455700000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.773816690000000, 0.773816690000000, 0.592544300000000 ] mass: 28.085500 - symbol: Sc # 10 coordinates: [ 0.309465730000000, 0.690534270000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 11 coordinates: [ 0.690534270000000, 0.309465730000000, 0.000000000000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.154119511188971, -0.117627011859475, 0.034814061206312 ] # a* - [ 0.154119511188971, 0.117627011859475, 0.034814061206312 ] # b* - [ -0.000373451502151, -0.000000000000000, 0.217930586607054 ] # c*unit_cell: lattice: - [ 6.485960480000000, 0.000000000000000, 0.011114510000000 ] # a - [ 0.000000000000000, 8.501448640000000, 0.000000000000000 ] # b - [ -1.036121770000000, 0.000000000000000, 4.586841500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.763519180000000, 0.841176290000000, 0.788006590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.236480820000000, 0.841176290000000, 0.211993410000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.236480820000000, 0.158823710000000, 0.211993410000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.763519180000000, 0.158823710000000, 0.788006590000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.602886780000000, 0.000000000000000, 0.278711000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.397113220000000, 0.000000000000000, 0.721289000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.263519180000000, 0.341176290000000, 0.788006590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.736480820000000, 0.341176290000000, 0.211993410000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 10 coordinates: [ 0.736480820000000, 0.658823710000000, 0.211993410000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 11 coordinates: [ 0.263519180000000, 0.658823710000000, 0.788006590000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 13 coordinates: [ 0.102886780000000, 0.500000000000000, 0.278711000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 14 coordinates: [ 0.897113220000000, 0.500000000000000, 0.721289000000000 ] mass: 15.999400 reduced_to: 7 - symbol: Si # 15 coordinates: [ 0.226183310000000, 0.000000000000000, 0.407455700000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.773816690000000, 0.000000000000000, 0.592544300000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.726183310000000, 0.500000000000000, 0.407455700000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 18 coordinates: [ 0.273816690000000, 0.500000000000000, 0.592544300000000 ] mass: 28.085500 reduced_to: 16 - symbol: Sc # 19 coordinates: [ 0.500000000000000, 0.190534270000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 20 coordinates: [ 0.500000000000000, 0.809465730000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 20 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.690534270000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 22 coordinates: [ 0.000000000000000, 0.309465730000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 20supercell: lattice: - [ 12.971920960000000, 0.000000000000000, 0.022229020000000 ] # a - [ 0.000000000000000, 8.501448640000000, 0.000000000000000 ] # b - [ -2.072243540000000, 0.000000000000000, 9.173683000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.381759590000000, 0.841176290000000, 0.394003295000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.881759590000000, 0.841176290000000, 0.394003295000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.381759590000000, 0.841176290000000, 0.894003295000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.881759590000000, 0.841176290000000, 0.894003295000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.118240410000000, 0.841176290000000, 0.105996705000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.618240410000000, 0.841176290000000, 0.105996705000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.118240410000000, 0.841176290000000, 0.605996705000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.618240410000000, 0.841176290000000, 0.605996705000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.118240410000000, 0.158823710000000, 0.105996705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.618240410000000, 0.158823710000000, 0.105996705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.118240410000000, 0.158823710000000, 0.605996705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.618240410000000, 0.158823710000000, 0.605996705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.381759590000000, 0.158823710000000, 0.394003295000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.881759590000000, 0.158823710000000, 0.394003295000000 ] mass: 15.999400 reduced_to: 13 - 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symbol: O # 33 coordinates: [ 0.368240410000000, 0.341176290000000, 0.105996705000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 34 coordinates: [ 0.868240410000000, 0.341176290000000, 0.105996705000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 35 coordinates: [ 0.368240410000000, 0.341176290000000, 0.605996705000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 36 coordinates: [ 0.868240410000000, 0.341176290000000, 0.605996705000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 37 coordinates: [ 0.368240410000000, 0.658823710000000, 0.105996705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 38 coordinates: [ 0.868240410000000, 0.658823710000000, 0.105996705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 39 coordinates: [ 0.368240410000000, 0.658823710000000, 0.605996705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 40 coordinates: [ 0.868240410000000, 0.658823710000000, 0.605996705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 41 coordinates: [ 0.131759590000000, 0.658823710000000, 0.394003295000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 42 coordinates: [ 0.631759590000000, 0.658823710000000, 0.394003295000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.131759590000000, 0.658823710000000, 0.894003295000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 44 coordinates: [ 0.631759590000000, 0.658823710000000, 0.894003295000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 49 coordinates: [ 0.051443390000000, 0.500000000000000, 0.139355500000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.551443390000000, 0.500000000000000, 0.139355500000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.051443390000000, 0.500000000000000, 0.639355500000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.551443390000000, 0.500000000000000, 0.639355500000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.448556610000000, 0.500000000000000, 0.360644500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.948556610000000, 0.500000000000000, 0.360644500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.448556610000000, 0.500000000000000, 0.860644500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.948556610000000, 0.500000000000000, 0.860644500000000 ] mass: 15.999400 reduced_to: 25 - symbol: Si # 57 coordinates: [ 0.113091655000000, 0.000000000000000, 0.203727850000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.613091655000000, 0.000000000000000, 0.203727850000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.113091655000000, 0.000000000000000, 0.703727850000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.613091655000000, 0.000000000000000, 0.703727850000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.386908345000000, 0.000000000000000, 0.296272150000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.886908345000000, 0.000000000000000, 0.296272150000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.386908345000000, 0.000000000000000, 0.796272150000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.886908345000000, 0.000000000000000, 0.796272150000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.363091655000000, 0.500000000000000, 0.203727850000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 66 coordinates: [ 0.863091655000000, 0.500000000000000, 0.203727850000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 67 coordinates: [ 0.363091655000000, 0.500000000000000, 0.703727850000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 68 coordinates: [ 0.863091655000000, 0.500000000000000, 0.703727850000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 69 coordinates: [ 0.136908345000000, 0.500000000000000, 0.296272150000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 70 coordinates: [ 0.636908345000000, 0.500000000000000, 0.296272150000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 71 coordinates: [ 0.136908345000000, 0.500000000000000, 0.796272150000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 72 coordinates: [ 0.636908345000000, 0.500000000000000, 0.796272150000000 ] mass: 28.085500 reduced_to: 61 - symbol: Sc # 73 coordinates: [ 0.250000000000000, 0.190534270000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 74 coordinates: [ 0.750000000000000, 0.190534270000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 75 coordinates: [ 0.250000000000000, 0.190534270000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 76 coordinates: [ 0.750000000000000, 0.190534270000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 77 coordinates: [ 0.250000000000000, 0.809465730000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 78 coordinates: [ 0.750000000000000, 0.809465730000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 79 coordinates: [ 0.250000000000000, 0.809465730000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 80 coordinates: [ 0.750000000000000, 0.809465730000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 81 coordinates: [ 0.000000000000000, 0.690534270000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 82 coordinates: [ 0.500000000000000, 0.690534270000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 83 coordinates: [ 0.000000000000000, 0.690534270000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 84 coordinates: [ 0.500000000000000, 0.690534270000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 85 coordinates: [ 0.000000000000000, 0.309465730000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 86 coordinates: [ 0.500000000000000, 0.309465730000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 87 coordinates: [ 0.000000000000000, 0.309465730000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 88 coordinates: [ 0.500000000000000, 0.309465730000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.241431170000000, 0.250625760000000, 0.086091260000000 ] - [ 0.325513250000000, -2.239077530000000, 0.769816580000000 ] - [ 0.098246170000000, 0.719456340000000, -1.815276450000000 ]- # 2 (O) - [ -2.241431170000000, -0.250625760000000, 0.086091260000000 ] - [ -0.325513250000000, -2.239077530000000, -0.769816580000000 ] - [ 0.098246170000000, -0.719456340000000, -1.815276450000000 ]- # 3 (O) - [ -2.241431170000000, 0.250625760000000, 0.086091260000000 ] - [ 0.325513250000000, -2.239077530000000, 0.769816580000000 ] - [ 0.098246170000000, 0.719456340000000, -1.815276450000000 ]- # 4 (O) - [ -2.241431170000000, -0.250625760000000, 0.086091260000000 ] - [ -0.325513250000000, -2.239077530000000, -0.769816580000000 ] - [ 0.098246170000000, -0.719456340000000, -1.815276450000000 ]- # 5 (O) - [ -3.256527330000000, -0.000000000000000, 0.574477500000000 ] - [ 0.000000000000000, -1.222234920000000, -0.000000000000000 ] - [ 0.529593450000000, 0.000000000000000, -1.499039740000000 ]- # 6 (O) - [ -1.675299180000000, 0.000000000000000, -0.568317320000000 ] - [ -0.000000000000000, -2.226106530000000, 0.000000000000000 ] - [ -0.503864820000000, -0.000000000000000, -2.666792620000000 ]- # 7 (O) - [ -1.675299180000000, 0.000000000000000, -0.568317320000000 ] - [ -0.000000000000000, -2.226106530000000, 0.000000000000000 ] - [ -0.503864820000000, -0.000000000000000, -2.666792620000000 ]- # 8 (Si) - [ 3.719821870000000, 0.000000000000000, -0.036175840000000 ] - [ -0.000000000000000, 3.385961540000000, 0.000000000000000 ] - [ -0.160754480000000, -0.000000000000000, 3.865792530000000 ]- # 9 (Si) - [ 3.719821870000000, 0.000000000000000, -0.036175840000000 ] - [ -0.000000000000000, 3.385961540000000, 0.000000000000000 ] - [ -0.160754480000000, -0.000000000000000, 3.865792530000000 ]- # 10 (Sc) - [ 4.066603320000000, 0.000000000000000, 0.145071890000000 ] - [ -0.000000000000000, 3.929417510000000, -0.000000000000000 ] - [ 0.203330250000000, 0.000000000000000, 3.181072870000000 ]- # 11 (Sc) - [ 4.066603320000000, 0.000000000000000, 0.145071890000000 ] - [ -0.000000000000000, 3.929417510000000, -0.000000000000000 ] - [ 0.203330250000000, 0.000000000000000, 3.181072870000000 ]dielectric_constant: - [ 3.731925100000000, 0.000000000000000, 0.050762810000000 ] - [ 0.000000000000000, 3.629582210000000, 0.000000000000000 ] - [ 0.050765770000000, 0.000000000000000, 3.423049250000000 ]displacements:- atom: 1 displacement: [ 0.0099999853174634, 0.0000000000000000, 0.0000171362340479 ] forces: - [ -0.1151941000000000, -0.0090240100000000, 0.0221025900000000 ] - [ 0.0031262300000000, -0.0006085500000000, 0.0004005500000000 ] - [ -0.0023316000000000, 0.0006482600000000, -0.0013981700000000 ] - [ 0.0017645300000000, -0.0004335900000000, 0.0006628800000000 ] - [ 0.0010627900000000, 0.0007973200000000, 0.0025703800000000 ] - [ 0.0024212900000000, -0.0017323000000000, -0.0023548900000000 ] - [ 0.0091297900000000, -0.0026083500000000, -0.0042871600000000 ] - [ 0.0059651200000000, 0.0025121900000000, 0.0053834100000000 ] - [ 0.0004936600000000, -0.0013064800000000, 0.0021073900000000 ] - [ 0.0036411500000000, 0.0024923800000000, -0.0029057700000000 ] - [ 0.0014727100000000, -0.0014807500000000, -0.0007007900000000 ] - [ 0.0005293400000000, 0.0011387900000000, 0.0003278100000000 ] - [ -0.0103307300000000, -0.0006302500000000, 0.0001116200000000 ] - [ 0.0023406500000000, 0.0004698400000000, 0.0002937100000000 ] - [ -0.0024585400000000, -0.0007660200000000, -0.0013237400000000 ] - [ 0.0017910800000000, 0.0003774000000000, 0.0005197300000000 ] - [ -0.0032051100000000, 0.0019332200000000, 0.0014219600000000 ] - [ 0.0027799000000000, -0.0004104700000000, -0.0007689800000000 ] - [ -0.0009193700000000, 0.0003237100000000, -0.0004249300000000 ] - [ 0.0024088600000000, -0.0001048900000000, 0.0002418200000000 ] - 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