# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aee11b10-d287-4253-ad63-be6e9f8278fd/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_12_12 (92) / materials id 557](https://mdr.nims.go.jp/datasets/23b06b3e-782c-4356-baad-14c463b67dff) ## 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_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.820732030000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.820732030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.443284780000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250635810000000, 0.358244290000000, 0.306310500000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.749364190000000, 0.641755710000000, 0.806310500000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.358244290000000, 0.250635810000000, 0.693689500000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.858244290000000, 0.249364190000000, 0.056310500000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.641755710000000, 0.749364190000000, 0.193689500000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.750635810000000, 0.141755710000000, 0.443689500000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.249364190000000, 0.858244290000000, 0.943689500000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.141755710000000, 0.750635810000000, 0.556310500000000 ] mass: 15.999400 - symbol: Te # 9 coordinates: [ 0.482248100000000, 0.482248100000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.017751900000000, 0.982248100000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.982248100000000, 0.017751900000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.517751900000000, 0.517751900000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.207437375439431, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.207437375439431, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134349286579359 ] # c*unit_cell: lattice: - [ 4.820732030000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.820732030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.443284780000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250635810000000, 0.358244290000000, 0.306310500000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.749364190000000, 0.641755710000000, 0.806310500000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.358244290000000, 0.250635810000000, 0.693689500000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.858244290000000, 0.249364190000000, 0.056310500000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.641755710000000, 0.749364190000000, 0.193689500000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.750635810000000, 0.141755710000000, 0.443689500000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.249364190000000, 0.858244290000000, 0.943689500000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.141755710000000, 0.750635810000000, 0.556310500000000 ] mass: 15.999400 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.482248100000000, 0.482248100000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.017751900000000, 0.982248100000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.982248100000000, 0.017751900000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.517751900000000, 0.517751900000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 12supercell: lattice: - [ 9.641464060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.641464060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.886569560000000 ] # c points: - symbol: O # 1 coordinates: [ 0.125317905000000, 0.179122145000000, 0.153155250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.625317905000000, 0.179122145000000, 0.153155250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.125317905000000, 0.679122145000000, 0.153155250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.625317905000000, 0.679122145000000, 0.153155250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.125317905000000, 0.179122145000000, 0.653155250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.625317905000000, 0.179122145000000, 0.653155250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.125317905000000, 0.679122145000000, 0.653155250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.625317905000000, 0.679122145000000, 0.653155250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.374682095000000, 0.320877855000000, 0.403155250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.874682095000000, 0.320877855000000, 0.403155250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.374682095000000, 0.820877855000000, 0.403155250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.874682095000000, 0.820877855000000, 0.403155250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.374682095000000, 0.320877855000000, 0.903155250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.874682095000000, 0.320877855000000, 0.903155250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.374682095000000, 0.820877855000000, 0.903155250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.874682095000000, 0.820877855000000, 0.903155250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.179122145000000, 0.125317905000000, 0.346844750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.679122145000000, 0.125317905000000, 0.346844750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.179122145000000, 0.625317905000000, 0.346844750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.679122145000000, 0.625317905000000, 0.346844750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.179122145000000, 0.125317905000000, 0.846844750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.679122145000000, 0.125317905000000, 0.846844750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.179122145000000, 0.625317905000000, 0.846844750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.679122145000000, 0.625317905000000, 0.846844750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.429122145000000, 0.124682095000000, 0.028155250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.929122145000000, 0.124682095000000, 0.028155250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.429122145000000, 0.624682095000000, 0.028155250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.929122145000000, 0.624682095000000, 0.028155250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.429122145000000, 0.124682095000000, 0.528155250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.929122145000000, 0.124682095000000, 0.528155250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.429122145000000, 0.624682095000000, 0.528155250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.929122145000000, 0.624682095000000, 0.528155250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.320877855000000, 0.374682095000000, 0.096844750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.820877855000000, 0.374682095000000, 0.096844750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.320877855000000, 0.874682095000000, 0.096844750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.820877855000000, 0.874682095000000, 0.096844750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.320877855000000, 0.374682095000000, 0.596844750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.820877855000000, 0.374682095000000, 0.596844750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.320877855000000, 0.874682095000000, 0.596844750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.820877855000000, 0.874682095000000, 0.596844750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.375317905000000, 0.070877855000000, 0.221844750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.875317905000000, 0.070877855000000, 0.221844750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.375317905000000, 0.570877855000000, 0.221844750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.875317905000000, 0.570877855000000, 0.221844750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.375317905000000, 0.070877855000000, 0.721844750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.875317905000000, 0.070877855000000, 0.721844750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.375317905000000, 0.570877855000000, 0.721844750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.875317905000000, 0.570877855000000, 0.721844750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.124682095000000, 0.429122145000000, 0.471844750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.624682095000000, 0.429122145000000, 0.471844750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.124682095000000, 0.929122145000000, 0.471844750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.624682095000000, 0.929122145000000, 0.471844750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.124682095000000, 0.429122145000000, 0.971844750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.624682095000000, 0.429122145000000, 0.971844750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.124682095000000, 0.929122145000000, 0.971844750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.624682095000000, 0.929122145000000, 0.971844750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.070877855000000, 0.375317905000000, 0.278155250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.570877855000000, 0.375317905000000, 0.278155250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.070877855000000, 0.875317905000000, 0.278155250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.570877855000000, 0.875317905000000, 0.278155250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.070877855000000, 0.375317905000000, 0.778155250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.570877855000000, 0.375317905000000, 0.778155250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.070877855000000, 0.875317905000000, 0.778155250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.570877855000000, 0.875317905000000, 0.778155250000000 ] mass: 15.999400 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.241124050000000, 0.241124050000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.741124050000000, 0.241124050000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.241124050000000, 0.741124050000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.741124050000000, 0.741124050000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.241124050000000, 0.241124050000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.741124050000000, 0.241124050000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.241124050000000, 0.741124050000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.741124050000000, 0.741124050000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.008875950000000, 0.491124050000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.508875950000000, 0.491124050000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.008875950000000, 0.991124050000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.508875950000000, 0.991124050000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.008875950000000, 0.491124050000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.508875950000000, 0.491124050000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.008875950000000, 0.991124050000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.508875950000000, 0.991124050000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.491124050000000, 0.008875950000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.991124050000000, 0.008875950000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.491124050000000, 0.508875950000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.991124050000000, 0.508875950000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.491124050000000, 0.008875950000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 86 coordinates: [ 0.991124050000000, 0.008875950000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 87 coordinates: [ 0.491124050000000, 0.508875950000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 88 coordinates: [ 0.991124050000000, 0.508875950000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 89 coordinates: [ 0.258875950000000, 0.258875950000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.758875950000000, 0.258875950000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.258875950000000, 0.758875950000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.758875950000000, 0.758875950000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.258875950000000, 0.258875950000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 94 coordinates: [ 0.758875950000000, 0.258875950000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 95 coordinates: [ 0.258875950000000, 0.758875950000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 96 coordinates: [ 0.758875950000000, 0.758875950000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89born_effective_charge:- # 1 (O) - [ -2.701301730000000, -1.702154910000000, -0.751664020000000 ] - [ -1.023936730000000, -2.296502020000000, -0.389564810000000 ] - [ -1.077805310000000, -1.148558690000000, -2.850611370000000 ]- # 2 (O) - [ -2.701301730000000, -1.702154910000000, 0.751664020000000 ] - [ -1.023936730000000, -2.296502020000000, 0.389564810000000 ] - [ 1.077805310000000, 1.148558690000000, -2.850611370000000 ]- # 3 (O) - [ -2.296502020000000, -1.023936730000000, 0.389564810000000 ] - [ -1.702154910000000, -2.701301730000000, 0.751664020000000 ] - [ 1.148558690000000, 1.077805310000000, -2.850611370000000 ]- # 4 (O) - [ -2.296502020000000, 1.023936730000000, -0.389564810000000 ] - [ 1.702154910000000, -2.701301730000000, 0.751664020000000 ] - [ -1.148558690000000, 1.077805310000000, -2.850611370000000 ]- # 5 (O) - [ -2.296502020000000, -1.023936730000000, -0.389564810000000 ] - [ -1.702154910000000, -2.701301730000000, -0.751664020000000 ] - [ -1.148558690000000, -1.077805310000000, -2.850611370000000 ]- # 6 (O) - [ -2.701301730000000, 1.702154910000000, 0.751664020000000 ] - [ 1.023936730000000, -2.296502020000000, -0.389564810000000 ] - [ 1.077805310000000, -1.148558690000000, -2.850611370000000 ]- # 7 (O) - [ -2.701301730000000, 1.702154910000000, -0.751664020000000 ] - [ 1.023936730000000, -2.296502020000000, 0.389564810000000 ] - [ -1.077805310000000, 1.148558690000000, -2.850611370000000 ]- # 8 (O) - [ -2.296502020000000, 1.023936730000000, 0.389564810000000 ] - [ 1.702154910000000, -2.701301730000000, -0.751664020000000 ] - [ 1.148558690000000, -1.077805310000000, -2.850611370000000 ]- # 9 (Te) - [ 4.997803750000000, -1.652813960000000, -0.178640190000000 ] - [ -1.652813960000000, 4.997803750000000, 0.178640190000000 ] - [ -0.734859650000000, 0.734859640000000, 5.701222740000000 ]- # 10 (Te) - [ 4.997803750000000, 1.652813960000000, -0.178640190000000 ] - [ 1.652813960000000, 4.997803750000000, -0.178640190000000 ] - [ -0.734859640000000, -0.734859650000000, 5.701222740000000 ]- # 11 (Te) - [ 4.997803750000000, 1.652813960000000, 0.178640190000000 ] - [ 1.652813960000000, 4.997803750000000, 0.178640190000000 ] - [ 0.734859640000000, 0.734859650000000, 5.701222740000000 ]- # 12 (Te) - [ 4.997803750000000, -1.652813960000000, 0.178640190000000 ] - [ -1.652813960000000, 4.997803750000000, -0.178640190000000 ] - [ 0.734859650000000, -0.734859640000000, 5.701222740000000 ]dielectric_constant: - [ 5.888605950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.888605950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.768570610000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1084440300000000, -0.0533569400000000, -0.0768566600000000 ] - [ 0.0067273800000000, 0.0015940800000000, -0.0051259400000000 ] - [ 0.0012990200000000, 0.0007196300000000, -0.0069527100000000 ] - [ 0.0052546400000000, 0.0029018100000000, -0.0057061400000000 ] - [ 0.0027823800000000, 0.0005408600000000, -0.0050163100000000 ] - 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