# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/baedb3f2-f4f1-442f-ad55-83ffc51b4585/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 Ba2Ti(SiO4)2 / P4bm (100) / materials id 6081](https://mdr.nims.go.jp/datasets/63c90eef-01fe-4516-8332-435272a1e422) ## 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: "P4bm" number: 100 Hall_symbol: "P 4 -2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.549879790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.549879790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.212469720000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.209430300000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209430300000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.077133070000000, 0.793456540000000, 0.644089860000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.922866930000000, 0.206543460000000, 0.644089860000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.793456540000000, 0.922866930000000, 0.644089860000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.206543460000000, 0.077133070000000, 0.644089860000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.706543460000000, 0.422866930000000, 0.644089860000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.577133070000000, 0.706543460000000, 0.644089860000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.422866930000000, 0.293456540000000, 0.644089860000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.293456540000000, 0.577133070000000, 0.644089860000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.628046760000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.628046760000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.126453990000000, 0.626453990000000, 0.202378640000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.373546010000000, 0.126453990000000, 0.202378640000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.626453990000000, 0.873546010000000, 0.202378640000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.873546010000000, 0.373546010000000, 0.202378640000000 ] mass: 15.999400 - symbol: Si # 17 coordinates: [ 0.871504460000000, 0.371504460000000, 0.509760590000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.628495540000000, 0.871504460000000, 0.509760590000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.371504460000000, 0.128495540000000, 0.509760590000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.128495540000000, 0.628495540000000, 0.509760590000000 ] mass: 28.085500 - symbol: Ti # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.535280640000000 ] mass: 47.867000 - symbol: Ti # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.535280640000000 ] mass: 47.867000 - symbol: Ba # 23 coordinates: [ 0.672649180000000, 0.172649180000000, 0.991302200000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.827350820000000, 0.672649180000000, 0.991302200000000 ] mass: 137.327000 - symbol: Ba # 25 coordinates: [ 0.172649180000000, 0.327350820000000, 0.991302200000000 ] mass: 137.327000 - symbol: Ba # 26 coordinates: [ 0.327350820000000, 0.827350820000000, 0.991302200000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.116960708754012, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.116960708754012, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.191847637246322 ] # c*unit_cell: lattice: - [ 8.549879790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.549879790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.212469720000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.209430300000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209430300000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.077133070000000, 0.793456540000000, 0.644089860000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.922866930000000, 0.206543460000000, 0.644089860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.793456540000000, 0.922866930000000, 0.644089860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.206543460000000, 0.077133070000000, 0.644089860000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.706543460000000, 0.422866930000000, 0.644089860000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.577133070000000, 0.706543460000000, 0.644089860000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.422866930000000, 0.293456540000000, 0.644089860000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.293456540000000, 0.577133070000000, 0.644089860000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.628046760000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.628046760000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.126453990000000, 0.626453990000000, 0.202378640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.373546010000000, 0.126453990000000, 0.202378640000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.626453990000000, 0.873546010000000, 0.202378640000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.873546010000000, 0.373546010000000, 0.202378640000000 ] mass: 15.999400 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.871504460000000, 0.371504460000000, 0.509760590000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.628495540000000, 0.871504460000000, 0.509760590000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.371504460000000, 0.128495540000000, 0.509760590000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.128495540000000, 0.628495540000000, 0.509760590000000 ] mass: 28.085500 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.535280640000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.535280640000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.672649180000000, 0.172649180000000, 0.991302200000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.827350820000000, 0.672649180000000, 0.991302200000000 ] mass: 137.327000 reduced_to: 24 - symbol: Ba # 25 coordinates: [ 0.172649180000000, 0.327350820000000, 0.991302200000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.327350820000000, 0.827350820000000, 0.991302200000000 ] mass: 137.327000 reduced_to: 26supercell: lattice: - [ 8.549879790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.549879790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.424939439999999 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.104715150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.604715150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104715150000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.604715150000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.077133070000000, 0.793456540000000, 0.322044930000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.077133070000000, 0.793456540000000, 0.822044930000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.922866930000000, 0.206543460000000, 0.322044930000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.922866930000000, 0.206543460000000, 0.822044930000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.793456540000000, 0.922866930000000, 0.322044930000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.793456540000000, 0.922866930000000, 0.822044930000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.206543460000000, 0.077133070000000, 0.322044930000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.206543460000000, 0.077133070000000, 0.822044930000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.706543460000000, 0.422866930000000, 0.322044930000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.706543460000000, 0.422866930000000, 0.822044930000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.577133070000000, 0.706543460000000, 0.322044930000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.577133070000000, 0.706543460000000, 0.822044930000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.422866930000000, 0.293456540000000, 0.322044930000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.422866930000000, 0.293456540000000, 0.822044930000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.293456540000000, 0.577133070000000, 0.322044930000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.293456540000000, 0.577133070000000, 0.822044930000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.314023380000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.814023380000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.314023380000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.814023380000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.126453990000000, 0.626453990000000, 0.101189320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.126453990000000, 0.626453990000000, 0.601189320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.373546010000000, 0.126453990000000, 0.101189320000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.373546010000000, 0.126453990000000, 0.601189320000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.626453990000000, 0.873546010000000, 0.101189320000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.626453990000000, 0.873546010000000, 0.601189320000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.873546010000000, 0.373546010000000, 0.101189320000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.873546010000000, 0.373546010000000, 0.601189320000000 ] mass: 15.999400 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.871504460000000, 0.371504460000000, 0.254880295000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.871504460000000, 0.371504460000000, 0.754880295000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.628495540000000, 0.871504460000000, 0.254880295000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.628495540000000, 0.871504460000000, 0.754880295000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.371504460000000, 0.128495540000000, 0.254880295000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.371504460000000, 0.128495540000000, 0.754880295000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.128495540000000, 0.628495540000000, 0.254880295000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.128495540000000, 0.628495540000000, 0.754880295000000 ] mass: 28.085500 reduced_to: 39 - symbol: Ti # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.267640320000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.767640320000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267640320000000 ] mass: 47.867000 reduced_to: 43 - symbol: Ti # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.767640320000000 ] mass: 47.867000 reduced_to: 43 - symbol: Ba # 45 coordinates: [ 0.672649180000000, 0.172649180000000, 0.495651100000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.672649180000000, 0.172649180000000, 0.995651100000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.827350820000000, 0.672649180000000, 0.495651100000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.827350820000000, 0.672649180000000, 0.995651100000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 49 coordinates: [ 0.172649180000000, 0.327350820000000, 0.495651100000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.172649180000000, 0.327350820000000, 0.995651100000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.327350820000000, 0.827350820000000, 0.495651100000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.327350820000000, 0.827350820000000, 0.995651100000000 ] mass: 137.327000 reduced_to: 51born_effective_charge:- # 1 (O) - [ -1.040030410000000, -0.005018170000000, 0.000000000000000 ] - [ 0.005018170000000, -1.040030410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.542410490000000 ]- # 2 (O) - [ -1.040030410000000, 0.005018170000000, 0.000000000000000 ] - [ -0.005018170000000, -1.040030410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.542410490000000 ]- # 3 (O) - [ -1.796912390000000, 0.667420660000000, -0.116985090000000 ] - [ 0.619206230000000, -3.146836240000000, 0.031073550000000 ] - [ -0.086833300000000, 0.080844920000000, -1.446070810000000 ]- # 4 (O) - [ -1.796912390000000, 0.667420660000000, 0.116985090000000 ] - [ 0.619206230000000, -3.146836240000000, -0.031073550000000 ] - [ 0.086833300000000, -0.080844920000000, -1.446070810000000 ]- # 5 (O) - [ -3.146836240000000, -0.619206230000000, 0.031073550000000 ] - [ -0.667420660000000, -1.796912390000000, 0.116985090000000 ] - [ 0.080844920000000, 0.086833300000000, -1.446070810000000 ]- # 6 (O) - [ -3.146836240000000, -0.619206230000000, -0.031073550000000 ] - [ -0.667420660000000, -1.796912390000000, -0.116985090000000 ] - [ -0.080844920000000, -0.086833300000000, -1.446070810000000 ]- # 7 (O) - [ -3.146836240000000, 0.619206230000000, -0.031073550000000 ] - [ 0.667420660000000, -1.796912390000000, 0.116985090000000 ] - [ -0.080844920000000, 0.086833300000000, -1.446070810000000 ]- # 8 (O) - [ -1.796912390000000, -0.667420660000000, -0.116985090000000 ] - [ -0.619206230000000, -3.146836240000000, -0.031073550000000 ] - [ -0.086833300000000, -0.080844920000000, -1.446070810000000 ]- # 9 (O) - [ -1.796912390000000, -0.667420660000000, 0.116985090000000 ] - [ -0.619206230000000, -3.146836240000000, 0.031073550000000 ] - [ 0.086833300000000, 0.080844920000000, -1.446070810000000 ]- # 10 (O) - [ -3.146836240000000, 0.619206230000000, 0.031073550000000 ] - [ 0.667420660000000, -1.796912390000000, -0.116985090000000 ] - [ 0.080844920000000, -0.086833300000000, -1.446070810000000 ]- # 11 (O) - [ -2.320383360000000, -0.767812670000000, 0.000000000000000 ] - [ -0.767812670000000, -2.320383360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.608661540000000 ]- # 12 (O) - [ -2.320383360000000, 0.767812670000000, 0.000000000000000 ] - [ 0.767812670000000, -2.320383360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.608661540000000 ]- # 13 (O) - [ -1.704543050000000, -0.095188330000000, 0.001246780000000 ] - [ -0.095188330000000, -1.704543050000000, 0.001246780000000 ] - [ -0.010720520000000, -0.010720520000000, -2.115378920000000 ]- # 14 (O) - [ -1.704543050000000, 0.095188330000000, -0.001246780000000 ] - [ 0.095188330000000, -1.704543050000000, 0.001246780000000 ] - [ 0.010720520000000, -0.010720520000000, -2.115378920000000 ]- # 15 (O) - [ -1.704543050000000, 0.095188330000000, 0.001246780000000 ] - [ 0.095188330000000, -1.704543050000000, -0.001246780000000 ] - [ -0.010720520000000, 0.010720520000000, -2.115378920000000 ]- # 16 (O) - [ -1.704543050000000, -0.095188330000000, -0.001246780000000 ] - [ -0.095188330000000, -1.704543050000000, -0.001246780000000 ] - [ 0.010720520000000, 0.010720520000000, -2.115378920000000 ]- # 17 (Si) - [ 3.353001100000000, -0.203715810000000, -0.127007640000000 ] - [ -0.203715810000000, 3.353001100000000, -0.127007640000000 ] - [ -0.018668700000000, -0.018668700000000, 2.877053740000000 ]- # 18 (Si) - [ 3.353001100000000, 0.203715810000000, 0.127007640000000 ] - [ 0.203715810000000, 3.353001100000000, -0.127007640000000 ] - [ 0.018668700000000, -0.018668700000000, 2.877053740000000 ]- # 19 (Si) - [ 3.353001100000000, 0.203715810000000, -0.127007640000000 ] - [ 0.203715810000000, 3.353001100000000, 0.127007640000000 ] - [ -0.018668700000000, 0.018668700000000, 2.877053740000000 ]- # 20 (Si) - [ 3.353001100000000, -0.203715810000000, 0.127007640000000 ] - [ -0.203715810000000, 3.353001100000000, 0.127007640000000 ] - [ 0.018668700000000, 0.018668700000000, 2.877053740000000 ]- # 21 (Ti) - [ 4.423716220000000, 0.091730640000000, 0.000000000000000 ] - [ -0.091730640000000, 4.423716220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.956465670000000 ]- # 22 (Ti) - [ 4.423716220000000, -0.091730640000000, 0.000000000000000 ] - [ 0.091730640000000, 4.423716220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.956465670000000 ]- # 23 (Ba) - [ 2.763639350000000, 0.168464150000000, -0.034142190000000 ] - [ 0.168464150000000, 2.763639350000000, -0.034142180000000 ] - [ -0.017535390000000, -0.017535390000000, 2.727769980000000 ]- # 24 (Ba) - [ 2.763639350000000, -0.168464150000000, 0.034142180000000 ] - [ -0.168464150000000, 2.763639350000000, -0.034142190000000 ] - [ 0.017535390000000, -0.017535390000000, 2.727769980000000 ]- # 25 (Ba) - [ 2.763639350000000, -0.168464150000000, -0.034142180000000 ] - [ -0.168464150000000, 2.763639350000000, 0.034142190000000 ] - [ -0.017535390000000, 0.017535390000000, 2.727769980000000 ]- # 26 (Ba) - [ 2.763639350000000, 0.168464150000000, 0.034142190000000 ] - [ 0.168464150000000, 2.763639350000000, 0.034142180000000 ] - [ 0.017535390000000, 0.017535390000000, 2.727769980000000 ]dielectric_constant: - [ 3.452979790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.452979790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.299327420000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0254472100000000, 0.0000002900000000, 0.0008468200000000 ] - [ -0.0004182700000000, 0.0000001900000000, 0.0000049500000000 ] - [ 0.0006530500000000, -0.0000117800000000, 0.0000359100000000 ] - [ 0.0001701500000000, 0.0000159400000000, 0.0000270000000000 ] - [ 0.0007239000000000, -0.0007763400000000, -0.0005685000000000 ] - [ 0.0010009600000000, -0.0001088800000000, -0.0002481600000000 ] - [ 0.0007446200000000, -0.0008057600000000, 0.0005386200000000 ] - 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