# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab38061c-a094-4ed4-8730-0b155456aba0/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 K6CdTe4 / P6_3mc (186) / materials id 17698](https://mdr.nims.go.jp/datasets/c0a21371-83de-4b8f-8e2d-5a763eeedd0b) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.017498200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.508749100000000, 9.541433330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.292311209999999 ] # c points: - symbol: K # 1 coordinates: [ 0.047489100000000, 0.523744550000000, 0.023379780000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.523744550000000, 0.476255450000000, 0.523379780000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.523744550000000, 0.047489100000000, 0.523379780000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.476255450000000, 0.952510900000000, 0.023379780000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.476255450000000, 0.523744550000000, 0.023379780000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.952510900000000, 0.476255450000000, 0.523379780000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.149668030000000, 0.299336060000000, 0.706203530000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.299336060000000, 0.149668030000000, 0.206203530000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.850331970000000, 0.149668030000000, 0.206203530000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.149668030000000, 0.850331970000000, 0.706203530000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.700663940000000, 0.850331970000000, 0.706203530000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.850331970000000, 0.700663940000000, 0.206203530000000 ] mass: 39.098300 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.402506900000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.902506900000000 ] mass: 112.411000 - symbol: Te # 15 coordinates: [ 0.190966810000000, 0.381933610000000, 0.298397100000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.381933610000000, 0.190966810000000, 0.798397100000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.809033190000000, 0.190966810000000, 0.798397100000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.190966810000000, 0.809033190000000, 0.298397100000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.618066390000000, 0.809033190000000, 0.298397100000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.809033190000000, 0.618066390000000, 0.798397100000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.748031890000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.248031890000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.090764707363419, 0.052403028214630, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.104806056429260, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120593640865054 ] # c*unit_cell: lattice: - [ 11.017498200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.508749100000000, 9.541433330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.292311209999999 ] # c points: - symbol: K # 1 coordinates: [ 0.047489100000000, 0.523744550000000, 0.023379780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.523744550000000, 0.476255450000000, 0.523379780000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.523744550000000, 0.047489100000000, 0.523379780000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.476255450000000, 0.952510900000000, 0.023379780000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.476255450000000, 0.523744550000000, 0.023379780000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.952510900000000, 0.476255450000000, 0.523379780000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.149668030000000, 0.299336060000000, 0.706203530000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.299336060000000, 0.149668030000000, 0.206203530000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.850331970000000, 0.149668030000000, 0.206203530000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.149668030000000, 0.850331970000000, 0.706203530000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.700663940000000, 0.850331970000000, 0.706203530000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.850331970000000, 0.700663940000000, 0.206203530000000 ] mass: 39.098300 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.402506900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.902506900000000 ] mass: 112.411000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.190966810000000, 0.381933610000000, 0.298397100000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.381933610000000, 0.190966810000000, 0.798397100000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.809033190000000, 0.190966810000000, 0.798397100000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.190966810000000, 0.809033190000000, 0.298397100000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.618066390000000, 0.809033190000000, 0.298397100000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.809033190000000, 0.618066390000000, 0.798397100000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.748031890000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.248031890000000 ] mass: 127.600000 reduced_to: 22supercell: lattice: - [ 11.017498200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.508749100000000, 9.541433330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.584622419999999 ] # c points: - symbol: K # 1 coordinates: [ 0.047489100000000, 0.523744550000000, 0.011689890000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.047489100000000, 0.523744550000000, 0.511689890000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.523744550000000, 0.476255450000000, 0.261689890000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.523744550000000, 0.476255450000000, 0.761689890000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.523744550000000, 0.047489100000000, 0.261689890000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.523744550000000, 0.047489100000000, 0.761689890000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.476255450000000, 0.952510900000000, 0.011689890000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.476255450000000, 0.952510900000000, 0.511689890000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.476255450000000, 0.523744550000000, 0.011689890000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.476255450000000, 0.523744550000000, 0.511689890000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.952510900000000, 0.476255450000000, 0.261689890000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.952510900000000, 0.476255450000000, 0.761689890000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 13 coordinates: [ 0.149668030000000, 0.299336060000000, 0.353101765000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.149668030000000, 0.299336060000000, 0.853101765000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.299336060000000, 0.149668030000000, 0.103101765000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.299336060000000, 0.149668030000000, 0.603101765000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 17 coordinates: [ 0.850331970000000, 0.149668030000000, 0.103101765000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.850331970000000, 0.149668030000000, 0.603101765000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.149668030000000, 0.850331970000000, 0.353101765000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.149668030000000, 0.850331970000000, 0.853101765000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.700663940000000, 0.850331970000000, 0.353101765000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.700663940000000, 0.850331970000000, 0.853101765000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.850331970000000, 0.700663940000000, 0.103101765000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.850331970000000, 0.700663940000000, 0.603101765000000 ] mass: 39.098300 reduced_to: 23 - symbol: Cd # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.201253450000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.701253450000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.451253450000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.951253450000000 ] mass: 112.411000 reduced_to: 27 - symbol: Te # 29 coordinates: [ 0.190966810000000, 0.381933610000000, 0.149198550000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.190966810000000, 0.381933610000000, 0.649198550000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.381933610000000, 0.190966810000000, 0.399198550000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.381933610000000, 0.190966810000000, 0.899198550000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.809033190000000, 0.190966810000000, 0.399198550000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.809033190000000, 0.190966810000000, 0.899198550000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.190966810000000, 0.809033190000000, 0.149198550000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 36 coordinates: [ 0.190966810000000, 0.809033190000000, 0.649198550000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 37 coordinates: [ 0.618066390000000, 0.809033190000000, 0.149198550000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.618066390000000, 0.809033190000000, 0.649198550000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.809033190000000, 0.618066390000000, 0.399198550000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 40 coordinates: [ 0.809033190000000, 0.618066390000000, 0.899198550000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374015945000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874015945000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124015945000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624015945000000 ] mass: 127.600000 reduced_to: 43born_effective_charge:- # 1 (K) - [ 1.218790820000000, 0.294641500000000, 0.181690410000000 ] - [ 0.294641510000000, 0.878568120000000, 0.104899010000000 ] - [ 0.042657790000000, 0.024628490000000, 1.178859720000000 ]- # 2 (K) - [ 1.218790823339280, -0.294641508235773, 0.181690412517075 ] - [ -0.294641497908359, 0.878568116660720, -0.104899005640298 ] - [ 0.042657792990926, -0.024628484819565, 1.178859720000000 ]- # 3 (K) - [ 0.708456766660720, -0.000000007009788, -0.000000002517075 ] - [ 0.000000003153919, 1.388902173339280, 0.209798015640298 ] - [ -0.000000002990926, 0.049256974819565, 1.178859720000000 ]- # 4 (K) - [ 0.708456766660720, -0.000000007009788, 0.000000002517075 ] - [ 0.000000003153919, 1.388902173339280, -0.209798015640298 ] - [ 0.000000002990926, -0.049256974819565, 1.178859720000000 ]- # 5 (K) - [ 1.218790823339280, -0.294641508235773, -0.181690412517075 ] - [ -0.294641497908359, 0.878568116660720, 0.104899005640298 ] - [ -0.042657792990926, 0.024628484819565, 1.178859720000000 ]- # 6 (K) - [ 1.218790820000000, 0.294641500000000, -0.181690410000000 ] - [ 0.294641510000000, 0.878568120000000, -0.104899010000000 ] - [ -0.042657790000000, -0.024628490000000, 1.178859720000000 ]- # 7 (K) - [ 1.303662260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.858961770000000, -0.085861630000000 ] - [ 0.000000000000000, -0.211042930000000, 0.997490120000000 ]- # 8 (K) - [ 0.970136892500000, -0.192560960761189, -0.074358352810997 ] - [ -0.192560960654199, 1.192487137500000, -0.042930815000000 ] - [ -0.182768538618327, -0.105521465000000, 0.997490120000000 ]- # 9 (K) - [ 0.970136892500000, 0.192560960761189, 0.074358352810997 ] - [ 0.192560960654199, 1.192487137500000, -0.042930815000000 ] - [ 0.182768538618327, -0.105521465000000, 0.997490120000000 ]- # 10 (K) - [ 0.970136892500000, 0.192560960761189, -0.074358352810997 ] - [ 0.192560960654199, 1.192487137500000, 0.042930815000000 ] - [ -0.182768538618327, 0.105521465000000, 0.997490120000000 ]- # 11 (K) - [ 0.970136892500000, -0.192560960761189, 0.074358352810997 ] - [ -0.192560960654199, 1.192487137500000, 0.042930815000000 ] - [ 0.182768538618327, 0.105521465000000, 0.997490120000000 ]- # 12 (K) - [ 1.303662260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.858961770000000, 0.085861630000000 ] - [ -0.000000000000000, 0.211042930000000, 0.997490120000000 ]- # 13 (Cd) - [ 1.648613210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.648613210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.780918110000000 ]- # 14 (Cd) - [ 1.648613210000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.648613210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.780918110000000 ]- # 15 (Te) - [ -1.963649320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.264821810000000, -0.275407130000000 ] - [ 0.000000000000000, -0.246009130000000, -1.918330200000000 ]- # 16 (Te) - [ -2.189528687500000, -0.130411513666737, -0.238509571029623 ] - [ -0.130411513594278, -2.038942442500000, -0.137703565000000 ] - [ -0.213050156083722, -0.123004565000000, -1.918330200000000 ]- # 17 (Te) - [ -2.189528687500000, 0.130411513666737, 0.238509571029623 ] - [ 0.130411513594278, -2.038942442500000, -0.137703565000000 ] - [ 0.213050156083722, -0.123004565000000, -1.918330200000000 ]- # 18 (Te) - [ -2.189528687500000, 0.130411513666737, -0.238509571029623 ] - [ 0.130411513594278, -2.038942442500000, 0.137703565000000 ] - [ -0.213050156083722, 0.123004565000000, -1.918330200000000 ]- # 19 (Te) - [ -2.189528687500000, -0.130411513666737, 0.238509571029623 ] - [ -0.130411513594278, -2.038942442500000, 0.137703565000000 ] - [ 0.213050156083722, 0.123004565000000, -1.918330200000000 ]- # 20 (Te) - [ -1.963649320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.264821810000000, 0.275407130000000 ] - [ -0.000000000000000, 0.246009130000000, -1.918330200000000 ]- # 21 (Te) - [ -1.695880970000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.695880970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.554977030000000 ]- # 22 (Te) - [ -1.695880970000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.695880970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.554977030000000 ]dielectric_constant: - [ 4.463963310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.463963310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.758932310000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0121085900000000, 0.0011540700000000, -0.0002089400000000 ] - [ -0.0000712900000000, -0.0000245300000000, -0.0000080400000000 ] - [ 0.0004213700000000, -0.0000686400000000, -0.0001212200000000 ] - [ 0.0004216800000000, 0.0000216400000000, 0.0001721700000000 ] - [ -0.0000339800000000, 0.0002415200000000, -0.0002454900000000 ] - [ 0.0000443500000000, 0.0002858600000000, 0.0000077000000000 ] - [ 0.0001640300000000, 0.0008616300000000, 0.0001597000000000 ] - [ 0.0000046500000000, 0.0000572800000000, -0.0000036900000000 ] - [ 0.0016833000000000, 0.0000119300000000, -0.0001279800000000 ] - [ 0.0000711500000000, -0.0000188900000000, -0.0000039900000000 ] - [ -0.0005369800000000, 0.0000334700000000, -0.0005180000000000 ] - [ -0.0005372900000000, 0.0000328500000000, 0.0005367100000000 ] - [ 0.0000080500000000, -0.0000250000000000, 0.0002533600000000 ] - [ 0.0005347900000000, -0.0010888500000000, -0.0010836300000000 ] - [ 0.0004917000000000, -0.0000740100000000, -0.0000581300000000 ] - [ 0.0000541400000000, 0.0000225000000000, 0.0001061500000000 ] - [ -0.0008903700000000, 0.0000581500000000, -0.0001165700000000 ] - [ -0.0000562000000000, 0.0000136800000000, 0.0001339400000000 ] - [ 0.0000198800000000, -0.0000233800000000, 0.0000299300000000 ] - [ -0.0007183400000000, -0.0003798000000000, 0.0004582000000000 ] - [ 0.0000003100000000, -0.0000179400000000, 0.0000412200000000 ] - [ 0.0005148500000000, -0.0000251200000000, 0.0001388300000000 ] - [ 0.0020701000000000, -0.0015709300000000, -0.0014333400000000 ] - [ -0.0000120900000000, -0.0000689500000000, 0.0002453700000000 ] - [ 0.0002095100000000, 0.0012840500000000, 0.0008021700000000 ] - [ 0.0000168600000000, -0.0000400400000000, -0.0011445100000000 ] - [ -0.0000047000000000, 0.0000520300000000, 0.0000174200000000 ] - [ 0.0023986200000000, 0.0024211200000000, 0.0011120700000000 ] - [ 0.0025983300000000, -0.0017315900000000, 0.0018387000000000 ] - [ 0.0000069000000000, 0.0000653900000000, 0.0001196700000000 ] - [ -0.0003521000000000, -0.0001233400000000, -0.0000241400000000 ] - [ -0.0007359100000000, -0.0004126700000000, -0.0002412300000000 ] - [ 0.0003458000000000, -0.0001182800000000, -0.0000484300000000 ] - [ 0.0009975900000000, -0.0001091500000000, -0.0000280600000000 ] - [ 0.0006874800000000, -0.0001811800000000, -0.0000628100000000 ] - [ 0.0002263500000000, -0.0000248500000000, 0.0000341400000000 ] - [ -0.0002831000000000, -0.0001911800000000, -0.0000118800000000 ] - [ -0.0002476700000000, -0.0000355100000000, -0.0000060700000000 ] - [ 0.0000009600000000, 0.0002376100000000, 0.0000164100000000 ] - [ 0.0007432100000000, -0.0003245200000000, 0.0001003000000000 ] - [ 0.0000227000000000, -0.0002772400000000, -0.0000262300000000 ] - [ 0.0025086700000000, 0.0010472600000000, -0.0013681700000000 ] - [ -0.0006732800000000, -0.0008538200000000, 0.0006146000000000 ] - [ -0.0000054300000000, -0.0000926400000000, -0.0000482400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0121113300000000, -0.0011354300000000, 0.0002226900000000 ] - [ 0.0000739700000000, 0.0000260000000000, -0.0000258600000000 ] - [ -0.0004198400000000, 0.0000652500000000, 0.0000880700000000 ] - [ -0.0004195500000000, -0.0000222000000000, -0.0002064700000000 ] - 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