# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bfcba7dd-e7d9-4c69-b24d-c3ce0ca5b1b7/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 K3BiTe3 / P2_13 (198) / materials id 29379](https://mdr.nims.go.jp/datasets/8b6ff732-4ee9-4666-af56-5200f0c28942) ## 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_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.275641159999999, -0.000000730000000, -0.000000720000000 ] # a - [ -0.000000720000000, 10.275641159999999, -0.000000730000000 ] # b - [ -0.000000730000000, -0.000000720000000, 10.275641159999999 ] # c points: - symbol: K # 1 coordinates: [ 0.572830850000000, 0.572830850000000, 0.572830850000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.927169150000000, 0.427169150000000, 0.072830860000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.072830860000000, 0.927169150000000, 0.427169150000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.427169150000000, 0.072830860000000, 0.927169150000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.328318900000000, 0.328318900000000, 0.328318900000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.171681120000000, 0.671681110000000, 0.828318890000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.828318890000000, 0.171681120000000, 0.671681110000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.671681110000000, 0.828318890000000, 0.171681120000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.819227340000000, 0.819227340000000, 0.819227340000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.680772660000000, 0.180772660000000, 0.319227340000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.319227340000000, 0.680772660000000, 0.180772660000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.180772660000000, 0.319227340000000, 0.680772660000000 ] mass: 39.098300 - symbol: Te # 13 coordinates: [ 0.772876980000000, 0.121452040000000, 0.999260240000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.727123010000000, 0.878547950000000, 0.499260250000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.272877070000000, 0.378547980000000, 0.000739740000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.121452040000000, 0.999260240000000, 0.772876980000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.227122910000000, 0.621452020000000, 0.500739740000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.500739740000000, 0.227122910000000, 0.621452020000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.621452020000000, 0.500739740000000, 0.227122910000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.878547950000000, 0.499260250000000, 0.727123010000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.000739740000000, 0.272877070000000, 0.378547980000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.378547980000000, 0.000739740000000, 0.272877070000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.999260240000000, 0.772876980000000, 0.121452040000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.499260250000000, 0.727123010000000, 0.878547950000000 ] mass: 127.600000 - symbol: Bi # 25 coordinates: [ 0.959710070000000, 0.540289990000000, 0.459709950000000 ] mass: 208.980400 - symbol: Bi # 26 coordinates: [ 0.459709950000000, 0.959710070000000, 0.540289990000000 ] mass: 208.980400 - symbol: Bi # 27 coordinates: [ 0.040290050000000, 0.040290050000000, 0.040290050000000 ] mass: 208.980400 - symbol: Bi # 28 coordinates: [ 0.540289990000000, 0.459709950000000, 0.959710070000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.097317528359467, 0.000000006818905, 0.000000006913612 ] # a* - [ 0.000000006913612, 0.097317528359467, 0.000000006818905 ] # b* - [ 0.000000006818905, 0.000000006913612, 0.097317528359467 ] # c*unit_cell: lattice: - [ 10.275641159999999, -0.000000730000000, -0.000000720000000 ] # a - [ -0.000000720000000, 10.275641159999999, -0.000000730000000 ] # b - [ -0.000000730000000, -0.000000720000000, 10.275641159999999 ] # c points: - symbol: K # 1 coordinates: [ 0.572830850000000, 0.572830850000000, 0.572830850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.927169150000000, 0.427169150000000, 0.072830860000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.072830860000000, 0.927169150000000, 0.427169150000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.427169150000000, 0.072830860000000, 0.927169150000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.328318900000000, 0.328318900000000, 0.328318900000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.171681120000000, 0.671681110000000, 0.828318890000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.828318890000000, 0.171681120000000, 0.671681110000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.671681110000000, 0.828318890000000, 0.171681120000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.819227340000000, 0.819227340000000, 0.819227340000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.680772660000000, 0.180772660000000, 0.319227340000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.319227340000000, 0.680772660000000, 0.180772660000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.180772660000000, 0.319227340000000, 0.680772660000000 ] mass: 39.098300 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.772876980000000, 0.121452040000000, 0.999260240000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.727123010000000, 0.878547950000000, 0.499260250000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.272877070000000, 0.378547980000000, 0.000739740000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.121452040000000, 0.999260240000000, 0.772876980000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.227122910000000, 0.621452020000000, 0.500739740000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.500739740000000, 0.227122910000000, 0.621452020000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.621452020000000, 0.500739740000000, 0.227122910000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.878547950000000, 0.499260250000000, 0.727123010000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.000739740000000, 0.272877070000000, 0.378547980000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.378547980000000, 0.000739740000000, 0.272877070000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.999260240000000, 0.772876980000000, 0.121452040000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.499260250000000, 0.727123010000000, 0.878547950000000 ] mass: 127.600000 reduced_to: 24 - symbol: Bi # 25 coordinates: [ 0.959710070000000, 0.540289990000000, 0.459709950000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.459709950000000, 0.959710070000000, 0.540289990000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 27 coordinates: [ 0.040290050000000, 0.040290050000000, 0.040290050000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.540289990000000, 0.459709950000000, 0.959710070000000 ] mass: 208.980400 reduced_to: 28supercell: lattice: - [ 10.275641159999999, -0.000000730000000, -0.000000720000000 ] # a - [ -0.000000720000000, 10.275641159999999, -0.000000730000000 ] # b - [ -0.000000730000000, -0.000000720000000, 10.275641159999999 ] # c points: - symbol: K # 1 coordinates: [ 0.572830850000000, 0.572830850000000, 0.572830850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.927169150000000, 0.427169150000000, 0.072830860000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.072830860000000, 0.927169150000000, 0.427169150000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.427169150000000, 0.072830860000000, 0.927169150000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.328318900000000, 0.328318900000000, 0.328318900000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.171681120000000, 0.671681110000000, 0.828318890000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.828318890000000, 0.171681120000000, 0.671681110000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.671681110000000, 0.828318890000000, 0.171681120000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.819227340000000, 0.819227340000000, 0.819227340000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.680772660000000, 0.180772660000000, 0.319227340000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.319227340000000, 0.680772660000000, 0.180772660000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.180772660000000, 0.319227340000000, 0.680772660000000 ] mass: 39.098300 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.772876980000000, 0.121452040000000, 0.999260240000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.727123010000000, 0.878547950000000, 0.499260250000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.272877070000000, 0.378547980000000, 0.000739740000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.121452040000000, 0.999260240000000, 0.772876980000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.227122910000000, 0.621452020000000, 0.500739740000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.500739740000000, 0.227122910000000, 0.621452020000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.621452020000000, 0.500739740000000, 0.227122910000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.878547950000000, 0.499260250000000, 0.727123010000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.000739740000000, 0.272877070000000, 0.378547980000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.378547980000000, 0.000739740000000, 0.272877070000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.999260240000000, 0.772876980000000, 0.121452040000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.499260250000000, 0.727123010000000, 0.878547950000000 ] mass: 127.600000 reduced_to: 24 - symbol: Bi # 25 coordinates: [ 0.959710070000000, 0.540289990000000, 0.459709950000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.459709950000000, 0.959710070000000, 0.540289990000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 27 coordinates: [ 0.040290050000000, 0.040290050000000, 0.040290050000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.540289990000000, 0.459709950000000, 0.959710070000000 ] mass: 208.980400 reduced_to: 28born_effective_charge:- # 1 (K) - [ 1.358884860000000, -0.096430300000000, 0.188076970000000 ] - [ 0.188076970000000, 1.358884860000000, -0.096430300000000 ] - [ -0.096430300000000, 0.188076970000000, 1.358884860000000 ]- # 2 (K) - [ 1.358884900236130, -0.096430300000004, -0.188076956298838 ] - [ 0.188076970000005, 1.358884819763872, 0.096430273643413 ] - [ 0.096430326356591, -0.188076983701166, 1.358884859999999 ]- # 3 (K) - [ 1.358884859999999, 0.096430326356590, -0.188076983701166 ] - [ -0.188076956298839, 1.358884900236130, -0.096430300000004 ] - [ 0.096430273643413, 0.188076970000005, 1.358884819763872 ]- # 4 (K) - [ 1.358884819763872, 0.096430273643413, 0.188076970000005 ] - [ -0.188076983701166, 1.358884859999999, 0.096430326356590 ] - [ -0.096430300000004, -0.188076956298839, 1.358884900236129 ]- # 5 (K) - [ 1.019302870000000, -0.183998790000000, -0.277722020000000 ] - [ -0.277722020000000, 1.019302870000000, -0.183998790000000 ] - [ -0.183998790000000, -0.277722020000000, 1.019302870000000 ]- # 6 (K) - [ 1.019302856325338, -0.183998790000001, 0.277722046143212 ] - [ -0.277722020000004, 1.019302883674657, 0.183998828919199 ] - [ 0.183998751080802, 0.277721993856792, 1.019302870000005 ]- # 7 (K) - [ 1.019302870000005, 0.183998751080801, 0.277721993856792 ] - [ 0.277722046143212, 1.019302856325338, -0.183998790000001 ] - [ 0.183998828919200, -0.277722020000004, 1.019302883674658 ]- # 8 (K) - [ 1.019302883674658, 0.183998828919199, -0.277722020000004 ] - [ 0.277721993856792, 1.019302870000005, 0.183998751080801 ] - [ -0.183998790000001, 0.277722046143212, 1.019302856325338 ]- # 9 (K) - [ 1.017829660000000, 0.084214530000000, 0.327154760000000 ] - [ 0.327154760000000, 1.017829660000000, 0.084214530000000 ] - [ 0.084214530000000, 0.327154760000000, 1.017829660000000 ]- # 10 (K) - [ 1.017829694681735, 0.084214529999998, -0.327154771965506 ] - [ 0.327154760000006, 1.017829625318270, -0.084214575846566 ] - [ -0.084214484153432, -0.327154748034500, 1.017829659999996 ]- # 11 (K) - [ 1.017829659999997, -0.084214484153432, -0.327154748034499 ] - [ -0.327154771965506, 1.017829694681735, 0.084214529999998 ] - [ -0.084214575846566, 0.327154760000006, 1.017829625318270 ]- # 12 (K) - [ 1.017829625318270, -0.084214575846566, 0.327154760000006 ] - [ -0.327154748034500, 1.017829659999996, -0.084214484153432 ] - [ 0.084214529999998, -0.327154771965506, 1.017829694681735 ]- # 13 (Te) - [ -2.933393220000000, 0.368847350000000, -0.094133770000000 ] - [ 0.827506020000000, -1.566495770000000, -0.024588520000000 ] - [ -0.105454310000000, 0.087989530000000, -1.273475150000000 ]- # 14 (Te) - [ -2.933393218596809, 0.368847324477731, 0.094133950209198 ] - [ 0.827506031489700, -1.566495785947631, 0.024588445669008 ] - [ 0.105454190117290, -0.087989518655949, -1.273475135455561 ]- # 15 (Te) - [ -2.933393284482625, -0.368847143455687, 0.094133999122727 ] - [ -0.827506208059644, -1.566495704114199, -0.024588390843913 ] - [ 0.105454061822252, 0.087989462609545, -1.273475151403177 ]- # 16 (Te) - [ -1.566495770000000, -0.024588520000000, 0.827506020000000 ] - [ 0.087989530000000, -1.273475150000000, -0.105454310000000 ] - [ 0.368847350000000, -0.094133770000000, -2.933393220000000 ]- # 17 (Te) - [ -2.933393285885815, -0.368847142594636, -0.094133714099231 ] - [ -0.827506226536580, -1.566495720061826, 0.024588548441777 ] - [ -0.105454413633822, -0.087989556079766, -1.273475134052360 ]- # 18 (Te) - [ -1.273475134052360, -0.105454413633821, -0.087989556079766 ] - [ -0.094133714099231, -2.933393285885815, -0.368847142594636 ] - [ 0.024588548441777, -0.827506226536580, -1.566495720061826 ]- # 19 (Te) - [ -1.566495720061826, 0.024588548441777, -0.827506226536579 ] - [ -0.087989556079766, -1.273475134052360, -0.105454413633821 ] - [ -0.368847142594636, -0.094133714099231, -2.933393285885815 ]- # 20 (Te) - [ -1.566495785947631, 0.024588445669007, 0.827506031489699 ] - [ -0.087989518655949, -1.273475135455561, 0.105454190117289 ] - [ 0.368847324477731, 0.094133950209198, -2.933393218596809 ]- # 21 (Te) - [ -1.273475151403177, 0.105454061822252, 0.087989462609545 ] - [ 0.094133999122727, -2.933393284482625, -0.368847143455687 ] - [ -0.024588390843913, -0.827506208059644, -1.566495704114199 ]- # 22 (Te) - [ -1.566495704114199, -0.024588390843913, -0.827506208059644 ] - [ 0.087989462609545, -1.273475151403177, 0.105454061822252 ] - [ -0.368847143455687, 0.094133999122727, -2.933393284482625 ]- # 23 (Te) - [ -1.273475150000000, -0.105454310000000, 0.087989530000000 ] - [ -0.094133770000000, -2.933393220000000, 0.368847350000000 ] - [ -0.024588520000000, 0.827506020000001, -1.566495770000000 ]- # 24 (Te) - [ -1.273475135455561, 0.105454190117290, -0.087989518655949 ] - [ 0.094133950209198, -2.933393218596809, 0.368847324477731 ] - [ 0.024588445669008, 0.827506031489700, -1.566495785947631 ]- # 25 (Bi) - [ 2.377346690000000, 0.117634220000000, -0.516355160000000 ] - [ 0.516355180000000, 2.377346750000000, 0.117634370000000 ] - [ -0.117634290000000, 0.516355150000000, 2.377346810000000 ]- # 26 (Bi) - [ 2.377346576238669, -0.117634147639396, 0.516355176713953 ] - [ -0.516355196713946, 2.377346806880669, 0.117634514721185 ] - [ 0.117634217639382, 0.516355116572214, 2.377346866880662 ]- # 27 (Bi) - [ 2.377346633119326, -0.117634147639395, -0.516355160000033 ] - [ -0.516355196713915, 2.377346750000044, -0.117634442360575 ] - [ -0.117634290000012, -0.516355133286109, 2.377346866880631 ]- # 28 (Bi) - [ 2.377346633119357, 0.117634075278824, 0.516355143286145 ] - [ 0.516355213427828, 2.377346693119363, -0.117634442360577 ] - [ 0.117634362360563, -0.516355133286138, 2.377346923761281 ]dielectric_constant: - [ 6.203015560000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 6.203015560000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.203015560000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000007104180, -0.0000000007006862 ] forces: - [ -0.0110889100000000, -0.0008284400000000, -0.0008435700000000 ] - [ 0.0001704700000000, 0.0001526400000000, -0.0000375800000000 ] - [ -0.0000540600000000, 0.0000379000000000, 0.0001738500000000 ] - [ 0.0001913000000000, -0.0001745300000000, 0.0001520200000000 ] - [ 0.0003277100000000, 0.0005732600000000, 0.0005713200000000 ] - [ 0.0005571800000000, -0.0000136200000000, -0.0004028400000000 ] - [ 0.0000065700000000, -0.0002975400000000, 0.0001351700000000 ] - [ -0.0000153200000000, -0.0000561600000000, -0.0000953100000000 ] - [ 0.0000327900000000, 0.0003239300000000, 0.0003210100000000 ] - [ 0.0002405500000000, 0.0002373800000000, -0.0004648200000000 ] - [ -0.0002504300000000, 0.0002416100000000, 0.0006844300000000 ] - [ 0.0009226500000000, 0.0000213300000000, 0.0001268700000000 ] - [ -0.0006688600000000, 0.0000064900000000, -0.0004075600000000 ] - [ 0.0025612200000000, 0.0016858000000000, -0.0007973300000000 ] - [ -0.0007120400000000, -0.0000165800000000, 0.0004305100000000 ] - [ -0.0001462500000000, -0.0003460000000000, -0.0006606600000000 ] - [ 0.0012236400000000, -0.0008400600000000, 0.0008206900000000 ] - [ 0.0004627700000000, 0.0008090800000000, -0.0003113300000000 ] - [ 0.0002130900000000, 0.0001608900000000, 0.0002774900000000 ] - [ 0.0031301200000000, -0.0013513300000000, 0.0037423400000000 ] - 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