# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b87311b7-33e3-48cd-b196-c8321ec3602c/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 K2TeO3 / P-3 (147) / materials id 8724](https://mdr.nims.go.jp/datasets/dd451e77-8a76-4644-92e0-1134f2aaf6fe) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.326819190000000, 0.000000070000000, 0.000000000000000 ] # a - [ -3.163409640000000, 5.479186110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.036107980000000 ] # c points: - symbol: O # 1 coordinates: [ 0.620075360000000, 0.721795190000000, 0.260601160000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.278204810000000, 0.898280160000000, 0.260601160000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.101719840000000, 0.379924640000000, 0.260601160000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.379924640000000, 0.278204810000000, 0.739398840000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.898280160000000, 0.620075360000000, 0.739398840000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.721795190000000, 0.101719840000000, 0.739398840000000 ] mass: 15.999400 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.379468880000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.620531120000000 ] mass: 39.098300 - symbol: Te # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138181550000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.861818450000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.158057305508709, 0.091254429742061, 0.000000000000000 ] # a* - [ -0.000000002019280, 0.182508856887906, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142124026925465 ] # c*unit_cell: lattice: - [ 6.326819190000000, 0.000000070000000, 0.000000000000000 ] # a - [ -3.163409640000000, 5.479186110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.036107980000000 ] # c points: - symbol: O # 1 coordinates: [ 0.620075360000000, 0.721795190000000, 0.260601160000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.278204810000000, 0.898280160000000, 0.260601160000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.101719840000000, 0.379924640000000, 0.260601160000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.379924640000000, 0.278204810000000, 0.739398840000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.898280160000000, 0.620075360000000, 0.739398840000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.721795190000000, 0.101719840000000, 0.739398840000000 ] mass: 15.999400 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.379468880000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.620531120000000 ] mass: 39.098300 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138181550000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.861818450000000 ] mass: 127.600000 reduced_to: 12supercell: lattice: - [ 12.653638380000000, 0.000000140000000, 0.000000000000000 ] # a - [ -6.326819280000000, 10.958372219999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.072215959999999 ] # c points: - symbol: O # 1 coordinates: [ 0.310037680000000, 0.360897595000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.810037680000000, 0.360897595000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.310037680000000, 0.860897595000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.810037680000000, 0.860897595000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.310037680000000, 0.360897595000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.810037680000000, 0.360897595000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.310037680000000, 0.860897595000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.810037680000000, 0.860897595000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.139102405000000, 0.449140080000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.639102405000000, 0.449140080000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.139102405000000, 0.949140080000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.639102405000000, 0.949140080000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.139102405000000, 0.449140080000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.639102405000000, 0.449140080000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.139102405000000, 0.949140080000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.639102405000000, 0.949140080000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.050859920000000, 0.189962320000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.550859920000000, 0.189962320000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.050859920000000, 0.689962320000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.550859920000000, 0.689962320000000, 0.130300580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.050859920000000, 0.189962320000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.550859920000000, 0.189962320000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.050859920000000, 0.689962320000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.550859920000000, 0.689962320000000, 0.630300580000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 43 coordinates: [ 0.360897595000000, 0.550859920000000, 0.369699420000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.860897595000000, 0.550859920000000, 0.369699420000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.360897595000000, 0.050859920000000, 0.869699420000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.860897595000000, 0.050859920000000, 0.869699420000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.360897595000000, 0.550859920000000, 0.869699420000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.860897595000000, 0.550859920000000, 0.869699420000000 ] mass: 15.999400 reduced_to: 41 - symbol: K # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.189734440000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.189734440000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.189734440000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.189734440000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.689734440000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.689734440000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.689734440000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.689734440000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.310265560000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.310265560000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.310265560000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.310265560000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.810265560000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.810265560000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.810265560000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.810265560000000 ] mass: 39.098300 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.069090775000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.069090775000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.069090775000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.069090775000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.569090775000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.569090775000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.569090775000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.569090775000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.430909225000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.430909225000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.430909225000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.430909225000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.930909225000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.930909225000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.930909225000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.930909225000000 ] mass: 127.600000 reduced_to: 89born_effective_charge:- # 1 (O) - [ -2.164570490000000, -0.179647760000000, -0.638202570000000 ] - [ -0.131382120000000, -1.102167600000000, -0.145849630000000 ] - [ -0.129956600000000, -0.058184380000000, -1.282571240000000 ]- # 2 (O) - [ -1.502448211306227, 0.513658597882200, 0.445410771318549 ] - [ 0.561924233775332, -1.764289878693773, -0.479774823608585 ] - [ 0.115367450850527, -0.083453526872678, -1.282571240000000 ]- # 3 (O) - [ -1.233088433900189, -0.406409293244482, 0.192791798681451 ] - [ -0.358143658447646, -2.033649656099811, 0.625624453608585 ] - [ 0.014589149149473, 0.141637906872678, -1.282571240000000 ]- # 4 (O) - [ -2.164570490000000, -0.179647760000000, -0.638202570000000 ] - [ -0.131382120000000, -1.102167600000000, -0.145849630000000 ] - [ -0.129956600000000, -0.058184380000000, -1.282571240000000 ]- # 5 (O) - [ -1.233088433900189, -0.406409293244482, 0.192791798681451 ] - [ -0.358143658447646, -2.033649656099811, 0.625624453608585 ] - [ 0.014589149149473, 0.141637906872678, -1.282571240000000 ]- # 6 (O) - [ -1.502448211306227, 0.513658597882200, 0.445410771318549 ] - [ 0.561924233775332, -1.764289878693773, -0.479774823608585 ] - [ 0.115367450850527, -0.083453526872678, -1.282571240000000 ]- # 7 (K) - [ 1.301788770000000, 0.070558050000000, 0.000000000000000 ] - [ -0.070558060000000, 1.301788770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.998160680000000 ]- # 8 (K) - [ 1.097250140000000, -0.076950140000000, 0.000000000000000 ] - [ 0.076950140000000, 1.097250140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.310226610000000 ]- # 9 (K) - [ 1.325365910000000, 0.129315850000000, 0.000000000000000 ] - [ -0.129315860000000, 1.325365920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.377873530000000 ]- # 10 (K) - [ 1.097250140000000, -0.076950140000000, 0.000000000000000 ] - [ 0.076950140000000, 1.097250140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.310226610000000 ]- # 11 (Te) - [ 2.489279660000000, 0.049411650000000, 0.000000000000000 ] - [ -0.049411650000000, 2.489279660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.349470000000000 ]- # 12 (Te) - [ 2.489279660000000, 0.049411650000000, 0.000000000000000 ] - [ -0.049411650000000, 2.489279660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.349470000000000 ]dielectric_constant: - [ 2.943676380000000, 0.000000160000000, 0.000000000000000 ] - [ -0.000000160000000, 2.943676380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.733623640000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000001106401, 0.0000000000000000 ] forces: - [ -0.2097763800000000, -0.0341340600000000, -0.0964224100000000 ] - [ 0.0043192900000000, 0.0003014600000000, 0.0011330000000000 ] - [ 0.0007782100000000, -0.0006497700000000, 0.0000956700000000 ] - [ 0.0015146000000000, 0.0014226100000000, 0.0004296800000000 ] - [ 0.0000444500000000, 0.0001591700000000, 0.0000765700000000 ] - [ 0.0011495700000000, 0.0001084600000000, 0.0003802300000000 ] - 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