# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6911e888-05ad-47e4-8ff0-b64442493027/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 TiCdO3 / Pna2_1 (33) / materials id 5052](https://mdr.nims.go.jp/datasets/527e3758-2e61-4e24-aa18-f30b86b5b8d5) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.424552470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.297660930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.657561490000000 ] # c points: - symbol: O # 1 coordinates: [ 0.214236700000000, 0.795753300000000, 0.946059680000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.785763300000000, 0.204246700000000, 0.446059680000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.714236700000000, 0.704246700000000, 0.946059680000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.285763300000000, 0.295753300000000, 0.446059680000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.192491880000000, 0.803410530000000, 0.543067110000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.807508120000000, 0.196589470000000, 0.043067110000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.692491880000000, 0.696589470000000, 0.543067110000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.307508120000000, 0.303410530000000, 0.043067110000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.470324060000000, 0.907289530000000, 0.244910630000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.529675940000000, 0.092710470000000, 0.744910630000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.970324060000000, 0.592710470000000, 0.244910630000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.029675940000000, 0.407289530000000, 0.744910630000000 ] mass: 15.999400 - symbol: Ti # 13 coordinates: [ 0.007158100000000, 0.499396040000000, 0.506305330000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.992841900000000, 0.500603960000000, 0.006305330000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.507158100000000, 0.000603960000000, 0.506305330000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.492841900000000, 0.999396040000000, 0.006305330000000 ] mass: 47.867000 - symbol: Cd # 17 coordinates: [ 0.459624430000000, 0.510175550000000, 0.754757230000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.540375570000000, 0.489824450000000, 0.254757230000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.959624430000000, 0.989824450000000, 0.754757230000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.040375570000000, 0.010175550000000, 0.254757230000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.184347004758533, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.188762552608289, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130589875289398 ] # c*unit_cell: lattice: - [ 5.424552470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.297660930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.657561490000000 ] # c points: - symbol: O # 1 coordinates: [ 0.214236700000000, 0.795753300000000, 0.946059680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.785763300000000, 0.204246700000000, 0.446059680000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.714236700000000, 0.704246700000000, 0.946059680000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.285763300000000, 0.295753300000000, 0.446059680000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.192491880000000, 0.803410530000000, 0.543067110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.807508120000000, 0.196589470000000, 0.043067110000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.692491880000000, 0.696589470000000, 0.543067110000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.307508120000000, 0.303410530000000, 0.043067110000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.470324060000000, 0.907289530000000, 0.244910630000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.529675940000000, 0.092710470000000, 0.744910630000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.970324060000000, 0.592710470000000, 0.244910630000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.029675940000000, 0.407289530000000, 0.744910630000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.007158100000000, 0.499396040000000, 0.506305330000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.992841900000000, 0.500603960000000, 0.006305330000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.507158100000000, 0.000603960000000, 0.506305330000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.492841900000000, 0.999396040000000, 0.006305330000000 ] mass: 47.867000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.459624430000000, 0.510175550000000, 0.754757230000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.540375570000000, 0.489824450000000, 0.254757230000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.959624430000000, 0.989824450000000, 0.754757230000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.040375570000000, 0.010175550000000, 0.254757230000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 10.849104940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.595321860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.657561490000000 ] # c points: - symbol: O # 1 coordinates: [ 0.107118350000000, 0.397876650000000, 0.946059680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.607118350000000, 0.397876650000000, 0.946059680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.107118350000000, 0.897876650000000, 0.946059680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.607118350000000, 0.897876650000000, 0.946059680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.392881650000000, 0.102123350000000, 0.446059680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.892881650000000, 0.102123350000000, 0.446059680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.392881650000000, 0.602123350000000, 0.446059680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.892881650000000, 0.602123350000000, 0.446059680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.357118350000000, 0.352123350000000, 0.946059680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.857118350000000, 0.352123350000000, 0.946059680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.357118350000000, 0.852123350000000, 0.946059680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.857118350000000, 0.852123350000000, 0.946059680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.142881650000000, 0.147876650000000, 0.446059680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.642881650000000, 0.147876650000000, 0.446059680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.142881650000000, 0.647876650000000, 0.446059680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.642881650000000, 0.647876650000000, 0.446059680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.096245940000000, 0.401705265000000, 0.543067110000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.596245940000000, 0.401705265000000, 0.543067110000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.096245940000000, 0.901705265000000, 0.543067110000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.596245940000000, 0.901705265000000, 0.543067110000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.403754060000000, 0.098294735000000, 0.043067110000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.903754060000000, 0.098294735000000, 0.043067110000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.403754060000000, 0.598294735000000, 0.043067110000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.903754060000000, 0.598294735000000, 0.043067110000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.346245940000000, 0.348294735000000, 0.543067110000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.846245940000000, 0.348294735000000, 0.543067110000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.346245940000000, 0.848294735000000, 0.543067110000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.846245940000000, 0.848294735000000, 0.543067110000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.153754060000000, 0.151705265000000, 0.043067110000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.653754060000000, 0.151705265000000, 0.043067110000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.153754060000000, 0.651705265000000, 0.043067110000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.653754060000000, 0.651705265000000, 0.043067110000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.235162030000000, 0.453644765000000, 0.244910630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.735162030000000, 0.453644765000000, 0.244910630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.235162030000000, 0.953644765000000, 0.244910630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.735162030000000, 0.953644765000000, 0.244910630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.264837970000000, 0.046355235000000, 0.744910630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.764837970000000, 0.046355235000000, 0.744910630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.264837970000000, 0.546355235000000, 0.744910630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.764837970000000, 0.546355235000000, 0.744910630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.485162030000000, 0.296355235000000, 0.244910630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.985162030000000, 0.296355235000000, 0.244910630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.485162030000000, 0.796355235000000, 0.244910630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.985162030000000, 0.796355235000000, 0.244910630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.014837970000000, 0.203644765000000, 0.744910630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.514837970000000, 0.203644765000000, 0.744910630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.014837970000000, 0.703644765000000, 0.744910630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.514837970000000, 0.703644765000000, 0.744910630000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ti # 49 coordinates: [ 0.003579050000000, 0.249698020000000, 0.506305330000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 50 coordinates: [ 0.503579050000000, 0.249698020000000, 0.506305330000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 51 coordinates: [ 0.003579050000000, 0.749698020000000, 0.506305330000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 52 coordinates: [ 0.503579050000000, 0.749698020000000, 0.506305330000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 53 coordinates: [ 0.496420950000000, 0.250301980000000, 0.006305330000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 54 coordinates: [ 0.996420950000000, 0.250301980000000, 0.006305330000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 55 coordinates: [ 0.496420950000000, 0.750301980000000, 0.006305330000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 56 coordinates: [ 0.996420950000000, 0.750301980000000, 0.006305330000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 57 coordinates: [ 0.253579050000000, 0.000301980000000, 0.506305330000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 58 coordinates: [ 0.753579050000000, 0.000301980000000, 0.506305330000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 59 coordinates: [ 0.253579050000000, 0.500301980000000, 0.506305330000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 60 coordinates: [ 0.753579050000000, 0.500301980000000, 0.506305330000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 61 coordinates: [ 0.246420950000000, 0.499698020000000, 0.006305330000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 62 coordinates: [ 0.746420950000000, 0.499698020000000, 0.006305330000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 63 coordinates: [ 0.246420950000000, 0.999698020000000, 0.006305330000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 64 coordinates: [ 0.746420950000000, 0.999698020000000, 0.006305330000000 ] mass: 47.867000 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.229812215000000, 0.255087775000000, 0.754757230000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.729812215000000, 0.255087775000000, 0.754757230000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.229812215000000, 0.755087775000000, 0.754757230000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.729812215000000, 0.755087775000000, 0.754757230000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.270187785000000, 0.244912225000000, 0.254757230000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.770187785000000, 0.244912225000000, 0.254757230000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.270187785000000, 0.744912225000000, 0.254757230000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.770187785000000, 0.744912225000000, 0.254757230000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.479812215000000, 0.494912225000000, 0.754757230000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.979812215000000, 0.494912225000000, 0.754757230000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.479812215000000, 0.994912225000000, 0.754757230000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.979812215000000, 0.994912225000000, 0.754757230000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.020187785000000, 0.005087775000000, 0.254757230000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.520187785000000, 0.005087775000000, 0.254757230000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.020187785000000, 0.505087775000000, 0.254757230000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.520187785000000, 0.505087775000000, 0.254757230000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -3.885963180000000, -1.796653260000000, -0.153221540000000 ] - [ -1.680679150000000, -3.541363200000000, -0.169138320000000 ] - [ -0.264067520000000, -0.142931400000000, -2.047506210000000 ]- # 2 (O) - [ -3.885963180000000, -1.796653260000000, 0.153221540000000 ] - [ -1.680679150000000, -3.541363200000000, 0.169138320000000 ] - [ 0.264067520000000, 0.142931400000000, -2.047506210000000 ]- # 3 (O) - [ -3.885963180000000, 1.796653260000000, -0.153221540000000 ] - [ 1.680679150000000, -3.541363200000000, 0.169138320000000 ] - [ -0.264067520000000, 0.142931400000000, -2.047506210000000 ]- # 4 (O) - [ -3.885963180000000, 1.796653260000000, 0.153221540000000 ] - [ 1.680679150000000, -3.541363200000000, -0.169138320000000 ] - [ 0.264067520000000, -0.142931400000000, -2.047506210000000 ]- # 5 (O) - [ -3.655315910000000, -1.763907540000000, -0.020718860000000 ] - [ -1.717125510000000, -3.889704780000000, -0.075374890000000 ] - [ 0.045091710000000, -0.042299200000000, -1.931536130000000 ]- # 6 (O) - [ -3.655315910000000, -1.763907540000000, 0.020718860000000 ] - [ -1.717125510000000, -3.889704780000000, 0.075374890000000 ] - [ -0.045091710000000, 0.042299200000000, -1.931536130000000 ]- # 7 (O) - [ -3.655315910000000, 1.763907540000000, -0.020718860000000 ] - [ 1.717125510000000, -3.889704780000000, 0.075374890000000 ] - [ 0.045091710000000, 0.042299200000000, -1.931536130000000 ]- # 8 (O) - [ -3.655315910000000, 1.763907540000000, 0.020718860000000 ] - [ 1.717125510000000, -3.889704780000000, -0.075374890000000 ] - [ -0.045091710000000, -0.042299200000000, -1.931536130000000 ]- # 9 (O) - [ -1.826892500000000, 0.216809270000000, -0.100619410000000 ] - [ -0.096990900000000, -2.110284780000000, 0.286971300000000 ] - [ 0.035629550000000, 0.269334960000000, -5.179222380000000 ]- # 10 (O) - [ -1.826892500000000, 0.216809270000000, 0.100619410000000 ] - [ -0.096990900000000, -2.110284780000000, -0.286971300000000 ] - [ -0.035629550000000, -0.269334960000000, -5.179222380000000 ]- # 11 (O) - [ -1.826892500000000, -0.216809270000000, -0.100619410000000 ] - [ 0.096990900000000, -2.110284780000000, -0.286971300000000 ] - [ 0.035629550000000, -0.269334960000000, -5.179222380000000 ]- # 12 (O) - [ -1.826892500000000, -0.216809270000000, 0.100619410000000 ] - [ 0.096990900000000, -2.110284780000000, 0.286971300000000 ] - [ -0.035629550000000, 0.269334960000000, -5.179222380000000 ]- # 13 (Ti) - [ 6.836786290000000, 0.359006930000000, 0.170374140000000 ] - [ -0.585324290000000, 6.943148990000000, 0.714085210000000 ] - [ 0.086768410000000, -0.341553590000000, 6.541145350000001 ]- # 14 (Ti) - [ 6.836786290000000, 0.359006930000000, -0.170374140000000 ] - [ -0.585324290000000, 6.943148990000000, -0.714085210000000 ] - [ -0.086768410000000, 0.341553590000000, 6.541145350000002 ]- # 15 (Ti) - [ 6.836786290000000, -0.359006930000000, 0.170374140000000 ] - [ 0.585324290000000, 6.943148990000000, -0.714085210000000 ] - [ 0.086768410000000, 0.341553590000000, 6.541145350000002 ]- # 16 (Ti) - 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