# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad5924ce-16dc-4d91-aba7-861b2df6a2df/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 TeO2 / P4_32_12 (96) / materials id 2739](https://mdr.nims.go.jp/datasets/fda8340e-5b32-42fb-bd1c-0b13a0aaea0b) ## 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: "P4_32_12" number: 96 Hall_symbol: "P 4nw 2abw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.820497950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.820497950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.443086350000000 ] # c points: - symbol: O # 1 coordinates: [ 0.249359750000000, 0.141735760000000, 0.193692070000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.358264240000000, 0.749359750000000, 0.943692070000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.641735760000000, 0.250640250000000, 0.443692070000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.749359750000000, 0.358264240000000, 0.056307930000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.250640250000000, 0.641735760000000, 0.556307930000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.750640250000000, 0.858264240000000, 0.693692070000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.141735760000000, 0.249359750000000, 0.806307930000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.858264240000000, 0.750640250000000, 0.306307930000000 ] mass: 15.999400 - symbol: Te # 9 coordinates: [ 0.017724520000000, 0.017724520000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.482275480000000, 0.517724520000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.517724520000000, 0.482275480000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.982275480000000, 0.982275480000000, 0.500000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.207447448452913, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.207447448452913, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134352868282927 ] # c*unit_cell: lattice: - [ 4.820497950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.820497950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.443086350000000 ] # c points: - symbol: O # 1 coordinates: [ 0.249359750000000, 0.141735760000000, 0.193692070000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.358264240000000, 0.749359750000000, 0.943692070000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.641735760000000, 0.250640250000000, 0.443692070000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.749359750000000, 0.358264240000000, 0.056307930000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.250640250000000, 0.641735760000000, 0.556307930000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.750640250000000, 0.858264240000000, 0.693692070000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.141735760000000, 0.249359750000000, 0.806307930000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.858264240000000, 0.750640250000000, 0.306307930000000 ] mass: 15.999400 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.017724520000000, 0.017724520000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.482275480000000, 0.517724520000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.517724520000000, 0.482275480000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.982275480000000, 0.982275480000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 12supercell: lattice: - [ 9.640995900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.640995900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.886172699999999 ] # c points: - symbol: O # 1 coordinates: [ 0.124679875000000, 0.070867880000000, 0.096846035000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.624679875000000, 0.070867880000000, 0.096846035000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.124679875000000, 0.570867880000000, 0.096846035000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.624679875000000, 0.570867880000000, 0.096846035000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.124679875000000, 0.070867880000000, 0.596846035000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.624679875000000, 0.070867880000000, 0.596846035000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 16 coordinates: [ 0.679132120000000, 0.874679875000000, 0.971846035000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.320867880000000, 0.125320125000000, 0.221846035000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.820867880000000, 0.125320125000000, 0.221846035000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.320867880000000, 0.625320125000000, 0.221846035000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.820867880000000, 0.625320125000000, 0.221846035000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.320867880000000, 0.125320125000000, 0.721846035000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.820867880000000, 0.125320125000000, 0.721846035000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.320867880000000, 0.625320125000000, 0.721846035000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.820867880000000, 0.625320125000000, 0.721846035000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.374679875000000, 0.179132120000000, 0.028153965000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.874679875000000, 0.179132120000000, 0.028153965000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.374679875000000, 0.679132120000000, 0.028153965000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.874679875000000, 0.679132120000000, 0.028153965000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.374679875000000, 0.179132120000000, 0.528153965000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.874679875000000, 0.179132120000000, 0.528153965000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.374679875000000, 0.679132120000000, 0.528153965000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.874679875000000, 0.679132120000000, 0.528153965000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.125320125000000, 0.320867880000000, 0.278153965000000 ] mass: 15.999400 reduced_to: 33 - 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symbol: O # 43 coordinates: [ 0.375320125000000, 0.929132120000000, 0.346846035000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.875320125000000, 0.929132120000000, 0.346846035000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.375320125000000, 0.429132120000000, 0.846846035000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.875320125000000, 0.429132120000000, 0.846846035000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.375320125000000, 0.929132120000000, 0.846846035000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.875320125000000, 0.929132120000000, 0.846846035000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.070867880000000, 0.124679875000000, 0.403153965000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.570867880000000, 0.124679875000000, 0.403153965000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.070867880000000, 0.624679875000000, 0.403153965000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.570867880000000, 0.624679875000000, 0.403153965000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.070867880000000, 0.124679875000000, 0.903153965000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.570867880000000, 0.124679875000000, 0.903153965000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.070867880000000, 0.624679875000000, 0.903153965000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.570867880000000, 0.624679875000000, 0.903153965000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.429132120000000, 0.375320125000000, 0.153153965000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.929132120000000, 0.375320125000000, 0.153153965000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.429132120000000, 0.875320125000000, 0.153153965000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.929132120000000, 0.875320125000000, 0.153153965000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.429132120000000, 0.375320125000000, 0.653153965000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.929132120000000, 0.375320125000000, 0.653153965000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.429132120000000, 0.875320125000000, 0.653153965000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.929132120000000, 0.875320125000000, 0.653153965000000 ] mass: 15.999400 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.008862260000000, 0.008862260000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.508862260000000, 0.008862260000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.008862260000000, 0.508862260000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.508862260000000, 0.508862260000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.008862260000000, 0.008862260000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.508862260000000, 0.008862260000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.008862260000000, 0.508862260000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.508862260000000, 0.508862260000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.241137740000000, 0.258862260000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.741137740000000, 0.258862260000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.241137740000000, 0.758862260000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.741137740000000, 0.758862260000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.241137740000000, 0.258862260000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.741137740000000, 0.258862260000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.241137740000000, 0.758862260000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.741137740000000, 0.758862260000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.258862260000000, 0.241137740000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.758862260000000, 0.241137740000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.258862260000000, 0.741137740000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.758862260000000, 0.741137740000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.258862260000000, 0.241137740000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 86 coordinates: [ 0.758862260000000, 0.241137740000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 87 coordinates: [ 0.258862260000000, 0.741137740000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 88 coordinates: [ 0.758862260000000, 0.741137740000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 89 coordinates: [ 0.491137740000000, 0.491137740000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.991137740000000, 0.491137740000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.491137740000000, 0.991137740000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.991137740000000, 0.991137740000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.491137740000000, 0.491137740000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 94 coordinates: [ 0.991137740000000, 0.491137740000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 95 coordinates: [ 0.491137740000000, 0.991137740000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 96 coordinates: [ 0.991137740000000, 0.991137740000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89born_effective_charge:- # 1 (O) - [ -2.701179100000000, -1.702174790000000, -0.751437390000000 ] - [ -1.023956900000000, -2.296989580000000, -0.389584560000000 ] - [ -1.077559830000000, -1.148422550000000, -2.850973060000000 ]- # 2 (O) - [ -2.296989580000000, 1.023956900000000, 0.389584560000000 ] - [ 1.702174790000000, -2.701179100000000, -0.751437390000000 ] - [ 1.148422550000000, -1.077559830000000, -2.850973060000000 ]- # 3 (O) - [ -2.296989580000000, 1.023956900000000, -0.389584560000000 ] - [ 1.702174790000000, -2.701179100000000, 0.751437390000000 ] - [ -1.148422550000000, 1.077559830000000, -2.850973060000000 ]- # 4 (O) - [ -2.701179100000000, 1.702174790000000, 0.751437390000000 ] - [ 1.023956900000000, -2.296989580000000, -0.389584560000000 ] - [ 1.077559830000000, -1.148422550000000, -2.850973060000000 ]- # 5 (O) - [ -2.701179100000000, 1.702174790000000, -0.751437390000000 ] - [ 1.023956900000000, -2.296989580000000, 0.389584560000000 ] - [ -1.077559830000000, 1.148422550000000, -2.850973060000000 ]- # 6 (O) - [ -2.701179100000000, -1.702174790000000, 0.751437390000000 ] - [ -1.023956900000000, -2.296989580000000, 0.389584560000000 ] - [ 1.077559830000000, 1.148422550000000, -2.850973060000000 ]- # 7 (O) - [ -2.296989580000000, -1.023956900000000, 0.389584560000000 ] - [ -1.702174790000000, -2.701179100000000, 0.751437390000000 ] - [ 1.148422550000000, 1.077559830000000, -2.850973060000000 ]- # 8 (O) - [ -2.296989580000000, -1.023956900000000, -0.389584560000000 ] - [ -1.702174790000000, -2.701179100000000, -0.751437390000000 ] - [ -1.148422550000000, -1.077559830000000, -2.850973060000000 ]- # 9 (Te) - [ 4.998168680000000, -1.652529770000000, -0.178559400000000 ] - [ -1.652529770000000, 4.998168680000000, 0.178559400000000 ] - [ -0.734318190000000, 0.734318190000000, 5.701946130000000 ]- # 10 (Te) - [ 4.998168680000000, 1.652529770000000, -0.178559400000000 ] - [ 1.652529770000000, 4.998168680000000, -0.178559400000000 ] - [ -0.734318190000000, -0.734318190000000, 5.701946130000000 ]- # 11 (Te) - [ 4.998168680000000, 1.652529770000000, 0.178559400000000 ] - [ 1.652529770000000, 4.998168680000000, 0.178559400000000 ] - [ 0.734318190000000, 0.734318190000000, 5.701946130000000 ]- # 12 (Te) - [ 4.998168680000000, -1.652529770000000, 0.178559400000000 ] - [ -1.652529770000000, 4.998168680000000, -0.178559400000000 ] - [ 0.734318190000000, -0.734318190000000, 5.701946130000000 ]dielectric_constant: - [ 5.889348720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.889348720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.769696500000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1135813900000000, -0.0541137800000000, -0.0631287300000000 ] - [ 0.0005703100000000, 0.0005808500000000, 0.0060812900000000 ] - [ -0.0048617600000000, -0.0002832000000000, 0.0042454000000000 ] - [ -0.0009098400000000, 0.0018902100000000, 0.0054913100000000 ] - [ -0.0033843000000000, -0.0004721500000000, 0.0061803500000000 ] - 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