# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/98ad5877-83d0-4c5a-addf-a6fb84e54e13/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 Tb3Si2S8I / C2/c (15) / materials id 560853](https://mdr.nims.go.jp/datasets/63d28f9f-67b9-466c-8f72-4837ae117f5c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.715692350000000, -3.784533665000000, 0.025817135000000 ] # a - [ 7.715692350000000, 3.784533665000000, 0.025817135000000 ] # b - [ -1.617841400000000, 0.000000000000000, 10.403133100000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.923101340000000, 0.674606820000000, 0.319100350000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.325393180000000, 0.076898660000000, 0.180899650000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.076898660000000, 0.325393180000000, 0.680899650000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.608498610000000, 0.391501390000000, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.674606820000000, 0.923101340000000, 0.819100350000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.391501390000000, 0.608498610000000, 0.750000000000000 ] mass: 158.925350 - symbol: Si # 7 coordinates: [ 0.303474510000000, 0.379278530000000, 0.974209670000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.379278530000000, 0.303474510000000, 0.474209670000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.620721470000000, 0.696525490000000, 0.525790330000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.696525490000000, 0.620721470000000, 0.025790330000000 ] mass: 28.085500 - symbol: S # 11 coordinates: [ 0.715445020000000, 0.854888380000000, 0.086324110000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.252573310000000, 0.453169210000000, 0.171782950000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.145111620000000, 0.284554980000000, 0.413675890000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.546830790000000, 0.747426690000000, 0.328217050000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.747426690000000, 0.546830790000000, 0.828217050000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.401818220000000, 0.729168520000000, 0.036691500000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.453169210000000, 0.252573310000000, 0.671782950000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.609851040000000, 0.102188180000000, 0.352208920000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.102188180000000, 0.609851040000000, 0.852208920000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.270831480000000, 0.598181780000000, 0.463308500000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.729168520000000, 0.401818220000000, 0.536691500000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.284554980000000, 0.145111620000000, 0.913675890000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.897811820000000, 0.390148960000000, 0.147791080000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.854888380000000, 0.715445020000000, 0.586324110000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.598181780000000, 0.270831480000000, 0.963308500000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.390148960000000, 0.897811820000000, 0.647791080000000 ] mass: 32.065000 - symbol: I # 27 coordinates: [ 0.018191690000000, 0.981808310000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.981808310000000, 0.018191690000000, 0.750000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.064769295097897, -0.132116673878233, 0.010072585446224 ] # a* - [ 0.064769295097897, 0.132116673878233, 0.010072585446224 ] # b* - [ -0.000321471929528, 0.000000000000000, 0.096074893957040 ] # c*unit_cell: lattice: - [ 15.431384700000001, 0.000000000000000, 0.051634270000000 ] # a - [ 0.000000000000000, 7.569067330000000, 0.000000000000000 ] # b - [ -1.617841400000000, 0.000000000000000, 10.403133100000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.798854080000000, 0.875752740000000, 0.319100350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.701145920000000, 0.375752740000000, 0.180899650000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.701145920000000, 0.624247260000000, 0.680899650000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.891501390000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.798854080000000, 0.124247260000000, 0.819100350000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.500000000000000, 0.108498610000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.298854080000000, 0.375752740000000, 0.319100350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.201145920000000, 0.875752740000000, 0.180899650000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 9 coordinates: [ 0.201145920000000, 0.124247260000000, 0.680899650000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 10 coordinates: [ 0.000000000000000, 0.391501390000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 11 coordinates: [ 0.298854080000000, 0.624247260000000, 0.819100350000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 12 coordinates: [ 0.000000000000000, 0.608498610000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Si # 13 coordinates: [ 0.841376520000000, 0.537902010000000, 0.974209670000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.841376520000000, 0.462097990000000, 0.474209670000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.658623480000000, 0.037902010000000, 0.525790330000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.658623480000000, 0.962097990000000, 0.025790330000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.341376520000000, 0.037902010000000, 0.974209670000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 18 coordinates: [ 0.341376520000000, 0.962097990000000, 0.474209670000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 19 coordinates: [ 0.158623480000000, 0.537902010000000, 0.525790330000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 20 coordinates: [ 0.158623480000000, 0.462097990000000, 0.025790330000000 ] mass: 28.085500 reduced_to: 16 - symbol: S # 21 coordinates: [ 0.785166700000000, 0.069721680000000, 0.086324110000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.852871260000000, 0.600297950000000, 0.171782950000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.714833300000000, 0.569721680000000, 0.413675890000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.647128740000000, 0.100297950000000, 0.328217050000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.647128740000000, 0.899702050000000, 0.828217050000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.565493370000000, 0.163675150000000, 0.036691500000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.852871260000000, 0.399702050000000, 0.671782950000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.856019610000000, 0.246168570000000, 0.352208920000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.856019610000000, 0.753831430000000, 0.852208920000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.934506630000000, 0.663675150000000, 0.463308500000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.565493370000000, 0.836324850000000, 0.536691500000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.714833300000000, 0.430278320000000, 0.913675890000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.643980390000000, 0.746168570000000, 0.147791080000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.785166700000000, 0.930278320000000, 0.586324110000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.934506630000000, 0.336324850000000, 0.963308500000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.643980390000000, 0.253831430000000, 0.647791080000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.285166700000000, 0.569721680000000, 0.086324110000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 38 coordinates: [ 0.352871260000000, 0.100297950000000, 0.171782950000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 39 coordinates: [ 0.214833300000000, 0.069721680000000, 0.413675890000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 40 coordinates: [ 0.147128740000000, 0.600297950000000, 0.328217050000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 41 coordinates: [ 0.147128740000000, 0.399702050000000, 0.828217050000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.065493370000000, 0.663675150000000, 0.036691500000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 43 coordinates: [ 0.352871260000000, 0.899702050000000, 0.671782950000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.356019610000000, 0.746168570000000, 0.352208920000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 45 coordinates: [ 0.356019610000000, 0.253831430000000, 0.852208920000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.434506630000000, 0.163675150000000, 0.463308500000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 47 coordinates: [ 0.065493370000000, 0.336324850000000, 0.536691500000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.214833300000000, 0.930278320000000, 0.913675890000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 49 coordinates: [ 0.143980390000000, 0.246168570000000, 0.147791080000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.285166700000000, 0.430278320000000, 0.586324110000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 51 coordinates: [ 0.434506630000000, 0.836324850000000, 0.963308500000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.143980390000000, 0.753831430000000, 0.647791080000000 ] mass: 32.065000 reduced_to: 36 - symbol: I # 53 coordinates: [ 0.500000000000000, 0.481808310000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.518191690000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.981808310000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.000000000000000, 0.018191690000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 54supercell: lattice: - [ 15.431384700000001, 0.000000000000000, 0.051634270000000 ] # a - [ 0.000000000000000, 15.138134660000000, 0.000000000000000 ] # b - [ -1.617841400000000, 0.000000000000000, 10.403133100000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.798854080000000, 0.437876370000000, 0.319100350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.798854080000000, 0.937876370000000, 0.319100350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.701145920000000, 0.187876370000000, 0.180899650000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.701145920000000, 0.687876370000000, 0.180899650000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.701145920000000, 0.312123630000000, 0.680899650000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.701145920000000, 0.812123630000000, 0.680899650000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.500000000000000, 0.445750695000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.500000000000000, 0.945750695000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.798854080000000, 0.062123630000000, 0.819100350000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.798854080000000, 0.562123630000000, 0.819100350000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.500000000000000, 0.054249305000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.500000000000000, 0.554249305000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 13 coordinates: [ 0.298854080000000, 0.187876370000000, 0.319100350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.298854080000000, 0.687876370000000, 0.319100350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.201145920000000, 0.437876370000000, 0.180899650000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.201145920000000, 0.937876370000000, 0.180899650000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 17 coordinates: [ 0.201145920000000, 0.062123630000000, 0.680899650000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 18 coordinates: [ 0.201145920000000, 0.562123630000000, 0.680899650000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 19 coordinates: [ 0.000000000000000, 0.195750695000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 20 coordinates: [ 0.000000000000000, 0.695750695000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 21 coordinates: [ 0.298854080000000, 0.312123630000000, 0.819100350000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 22 coordinates: [ 0.298854080000000, 0.812123630000000, 0.819100350000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 23 coordinates: [ 0.000000000000000, 0.304249305000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 24 coordinates: [ 0.000000000000000, 0.804249305000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Si # 25 coordinates: [ 0.841376520000000, 0.268951005000000, 0.974209670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.841376520000000, 0.768951005000000, 0.974209670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.841376520000000, 0.231048995000000, 0.474209670000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.841376520000000, 0.731048995000000, 0.474209670000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.658623480000000, 0.018951005000000, 0.525790330000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.658623480000000, 0.518951005000000, 0.525790330000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.658623480000000, 0.481048995000000, 0.025790330000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.658623480000000, 0.981048995000000, 0.025790330000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.341376520000000, 0.018951005000000, 0.974209670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 34 coordinates: [ 0.341376520000000, 0.518951005000000, 0.974209670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 35 coordinates: [ 0.341376520000000, 0.481048995000000, 0.474209670000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 36 coordinates: [ 0.341376520000000, 0.981048995000000, 0.474209670000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 37 coordinates: [ 0.158623480000000, 0.268951005000000, 0.525790330000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 38 coordinates: [ 0.158623480000000, 0.768951005000000, 0.525790330000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 39 coordinates: [ 0.158623480000000, 0.231048995000000, 0.025790330000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 40 coordinates: [ 0.158623480000000, 0.731048995000000, 0.025790330000000 ] mass: 28.085500 reduced_to: 31 - symbol: S # 41 coordinates: [ 0.785166700000000, 0.034860840000000, 0.086324110000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.785166700000000, 0.534860840000000, 0.086324110000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.852871260000000, 0.300148975000000, 0.171782950000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.852871260000000, 0.800148975000000, 0.171782950000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.714833300000000, 0.284860840000000, 0.413675890000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.714833300000000, 0.784860840000000, 0.413675890000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.647128740000000, 0.050148975000000, 0.328217050000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.647128740000000, 0.550148975000000, 0.328217050000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 49 coordinates: [ 0.647128740000000, 0.449851025000000, 0.828217050000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.647128740000000, 0.949851025000000, 0.828217050000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.565493370000000, 0.081837575000000, 0.036691500000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.565493370000000, 0.581837575000000, 0.036691500000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 53 coordinates: [ 0.852871260000000, 0.199851025000000, 0.671782950000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.852871260000000, 0.699851025000000, 0.671782950000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.856019610000000, 0.123084285000000, 0.352208920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.856019610000000, 0.623084285000000, 0.352208920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.856019610000000, 0.376915715000000, 0.852208920000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.856019610000000, 0.876915715000000, 0.852208920000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.934506630000000, 0.331837575000000, 0.463308500000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.934506630000000, 0.831837575000000, 0.463308500000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 61 coordinates: [ 0.565493370000000, 0.418162425000000, 0.536691500000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.565493370000000, 0.918162425000000, 0.536691500000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.714833300000000, 0.215139160000000, 0.913675890000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.714833300000000, 0.715139160000000, 0.913675890000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 65 coordinates: [ 0.643980390000000, 0.373084285000000, 0.147791080000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.643980390000000, 0.873084285000000, 0.147791080000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.785166700000000, 0.465139160000000, 0.586324110000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.785166700000000, 0.965139160000000, 0.586324110000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.934506630000000, 0.168162425000000, 0.963308500000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.934506630000000, 0.668162425000000, 0.963308500000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.643980390000000, 0.126915715000000, 0.647791080000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.643980390000000, 0.626915715000000, 0.647791080000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 73 coordinates: [ 0.285166700000000, 0.284860840000000, 0.086324110000000 ] mass: 32.065000 reduced_to: 41 - 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