# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e401fc7-8520-45f9-b55b-8ea34cb4e569/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 Te2O5 / P2_1 (4) / materials id 12177](https://mdr.nims.go.jp/datasets/0b600982-d3f1-4bd7-958d-39aa99d90f0f) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.462499220000000, 0.000000000000000, -0.007475000000000 ] # a - [ 0.000000000000000, 4.712864730000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.529591790000000, 0.773775560000000, 0.596986020000000 ] mass: 15.999400 - symbol: Te # 11 coordinates: [ 0.133076710000000, 0.102635400000000, 0.874865000000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.866923290000000, 0.602635400000000, 0.125135000000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.257698170000000, 0.511672960000000, 0.511109470000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.742301830000000, 0.011672960000000, 0.488890530000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.183124714546053, 0.000000000000000, 0.042623460941341 ] # a* - [ 0.000000000000000, 0.212185169167798, 0.000000000000000 ] # b* - [ 0.000176222653392, 0.000000000000000, 0.128778074474853 ] # c*unit_cell: lattice: - [ 5.462499220000000, 0.000000000000000, -0.007475000000000 ] # a - [ 0.000000000000000, 4.712864730000000, 0.000000000000000 ] # b - [ -1.807998940000000, 0.000000000000000, 7.767771140000000 ] # c points: - 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symbol: O # 10 coordinates: [ 0.529591790000000, 0.773775560000000, 0.596986020000000 ] mass: 15.999400 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.133076710000000, 0.102635400000000, 0.874865000000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.866923290000000, 0.602635400000000, 0.125135000000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.257698170000000, 0.511672960000000, 0.511109470000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.742301830000000, 0.011672960000000, 0.488890530000000 ] mass: 127.600000 reduced_to: 14supercell: lattice: - [ 10.924998440000000, 0.000000000000000, -0.014950000000000 ] # a - [ 0.000000000000000, 9.425729459999999, 0.000000000000000 ] # b - [ -3.615997880000000, 0.000000000000000, 15.535542280000000 ] # c points: - symbol: O # 1 coordinates: [ 0.435958785000000, 0.475066090000000, 0.002528650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.935958785000000, 0.475066090000000, 0.002528650000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 66 coordinates: [ 0.735204105000000, 0.136887780000000, 0.201506990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.235204105000000, 0.636887780000000, 0.201506990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.735204105000000, 0.636887780000000, 0.201506990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.235204105000000, 0.136887780000000, 0.701506990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.735204105000000, 0.136887780000000, 0.701506990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.235204105000000, 0.636887780000000, 0.701506990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.735204105000000, 0.636887780000000, 0.701506990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.264795895000000, 0.386887780000000, 0.298493010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.764795895000000, 0.386887780000000, 0.298493010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.264795895000000, 0.886887780000000, 0.298493010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.764795895000000, 0.886887780000000, 0.298493010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.264795895000000, 0.386887780000000, 0.798493010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.764795895000000, 0.386887780000000, 0.798493010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.264795895000000, 0.886887780000000, 0.798493010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.764795895000000, 0.886887780000000, 0.798493010000000 ] mass: 15.999400 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.066538355000000, 0.051317700000000, 0.437432500000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.566538355000000, 0.051317700000000, 0.437432500000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.066538355000000, 0.551317700000000, 0.437432500000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.566538355000000, 0.551317700000000, 0.437432500000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.066538355000000, 0.051317700000000, 0.937432500000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 86 coordinates: [ 0.566538355000000, 0.051317700000000, 0.937432500000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 87 coordinates: [ 0.066538355000000, 0.551317700000000, 0.937432500000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 88 coordinates: [ 0.566538355000000, 0.551317700000000, 0.937432500000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 89 coordinates: [ 0.433461645000000, 0.301317700000000, 0.062567500000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.933461645000000, 0.301317700000000, 0.062567500000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.433461645000000, 0.801317700000000, 0.062567500000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.933461645000000, 0.801317700000000, 0.062567500000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.433461645000000, 0.301317700000000, 0.562567500000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 94 coordinates: [ 0.933461645000000, 0.301317700000000, 0.562567500000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 95 coordinates: [ 0.433461645000000, 0.801317700000000, 0.562567500000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 96 coordinates: [ 0.933461645000000, 0.801317700000000, 0.562567500000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 97 coordinates: [ 0.128849085000000, 0.255836480000000, 0.255554735000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.628849085000000, 0.255836480000000, 0.255554735000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.128849085000000, 0.755836480000000, 0.255554735000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.628849085000000, 0.755836480000000, 0.255554735000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.128849085000000, 0.255836480000000, 0.755554735000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 102 coordinates: [ 0.628849085000000, 0.255836480000000, 0.755554735000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 103 coordinates: [ 0.128849085000000, 0.755836480000000, 0.755554735000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 104 coordinates: [ 0.628849085000000, 0.755836480000000, 0.755554735000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 105 coordinates: [ 0.371150915000000, 0.005836480000000, 0.244445265000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.871150915000000, 0.005836480000000, 0.244445265000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.371150915000000, 0.505836480000000, 0.244445265000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.871150915000000, 0.505836480000000, 0.244445265000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.371150915000000, 0.005836480000000, 0.744445265000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 110 coordinates: [ 0.871150915000000, 0.005836480000000, 0.744445265000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 111 coordinates: [ 0.371150915000000, 0.505836480000000, 0.744445265000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 112 coordinates: [ 0.871150915000000, 0.505836480000000, 0.744445265000000 ] mass: 127.600000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -1.703628950000000, -0.600824150000000, 0.637086860000000 ] - [ -1.374198260000000, -2.791454750000000, 1.289531860000000 ] - [ 1.824998690000000, 1.654817140000000, -2.276690950000000 ]- # 2 (O) - [ -1.703628950000000, 0.600824150000000, 0.637086860000000 ] - [ 1.374198260000000, -2.791454750000000, -1.289531860000000 ] - [ 1.824998690000001, -1.654817140000001, -2.276690950000000 ]- # 3 (O) - [ -1.790308200000000, 0.741172770000000, 1.221472090000000 ] - [ 0.316666150000000, -1.716273010000000, -0.691205830000000 ] - [ 0.567173330000000, -0.997228730000000, -2.638108350000000 ]- # 4 (O) - [ -1.790308200000000, -0.741172770000000, 1.221472090000000 ] - [ -0.316666150000000, -1.716273010000000, 0.691205830000000 ] - [ 0.567173330000000, 0.997228730000000, -2.638108350000000 ]- # 5 (O) - [ -1.562034160000000, 0.047114030000000, -0.610879120000000 ] - [ -0.405103450000000, -1.257336160000000, -0.427539630000000 ] - [ -0.625163290000000, -0.123031820000000, -2.624426630000000 ]- # 6 (O) - [ -1.562034160000000, -0.047114030000000, -0.610879120000000 ] - [ 0.405103450000000, -1.257336160000000, 0.427539630000000 ] - [ -0.625163290000000, 0.123031820000000, -2.624426630000000 ]- # 7 (O) - [ -2.044118010000000, -0.781256700000000, 0.110373680000000 ] - [ -1.006039950000000, -2.332862250000000, 0.532233580000000 ] - [ -0.155352190000000, 0.202605820000000, -1.866534450000000 ]- # 8 (O) - [ -2.044118010000000, 0.781256700000000, 0.110373680000000 ] - [ 1.006039950000000, -2.332862250000000, -0.532233580000000 ] - [ -0.155352190000000, -0.202605820000000, -1.866534450000000 ]- # 9 (O) - [ -2.927411430000000, 1.335861760000000, 0.337461170000000 ] - [ 1.145984590000000, -2.167876820000000, -0.057963530000000 ] - 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