# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8279c94a-419d-4543-95f4-bf14ccb3a774/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 K4Na2TeO6 / P2_1/c (14) / materials id 557698](https://mdr.nims.go.jp/datasets/3601a0b3-ad37-4a4b-9208-99bb7c253bae) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.705102290000000, 0.000000000000000, -0.022749410000000 ] # a - [ 0.000000000000000, 9.941803950000001, 0.000000000000000 ] # b - [ -3.953181460000000, 0.000000000000000, 6.137504940000000 ] # c points: - symbol: K # 1 coordinates: [ 0.314775930000000, 0.485198260000000, 0.069347420000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.502582220000000, 0.322570110000000, 0.517297170000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.685224070000000, 0.985198260000000, 0.430652580000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.497417780000000, 0.677429890000000, 0.482702830000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.502582220000000, 0.177429890000000, 0.017297170000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.314775930000000, 0.014801740000000, 0.569347420000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.497417780000000, 0.822570110000000, 0.982702830000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.685224070000000, 0.514801740000000, 0.930652580000000 ] mass: 39.098300 - symbol: Na # 9 coordinates: [ 0.985979100000000, 0.260390080000000, 0.206657010000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.014020900000000, 0.739609920000000, 0.793342990000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.014020900000000, 0.760390080000000, 0.293342990000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.985979100000000, 0.239609920000000, 0.706657010000000 ] mass: 22.989769 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: O # 15 coordinates: [ 0.780893790000000, 0.152692960000000, 0.846023220000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.253561390000000, 0.127542850000000, 0.201739150000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.253561390000000, 0.372457150000000, 0.701739150000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.886453810000000, 0.990668220000000, 0.199054800000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.886453810000000, 0.509331780000000, 0.699054800000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.780893790000000, 0.347307040000000, 0.346023220000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.113546190000000, 0.009331780000000, 0.800945200000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.746438610000000, 0.627542850000000, 0.298260850000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.219106210000000, 0.847307040000000, 0.153976780000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.219106210000000, 0.652692960000000, 0.653976780000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.113546190000000, 0.490668220000000, 0.300945200000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.746438610000000, 0.872457150000000, 0.798260850000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.149466791990585, 0.000000000000000, 0.096271914525393 ] # a* - [ 0.000000000000000, 0.100585367105333, 0.000000000000000 ] # b* - [ 0.000554016879110, 0.000000000000000, 0.163289502664746 ] # c*unit_cell: lattice: - [ 6.705102290000000, 0.000000000000000, -0.022749410000000 ] # a - [ 0.000000000000000, 9.941803950000001, 0.000000000000000 ] # b - [ -3.953181460000000, 0.000000000000000, 6.137504940000000 ] # c points: - symbol: K # 1 coordinates: [ 0.314775930000000, 0.485198260000000, 0.069347420000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.502582220000000, 0.322570110000000, 0.517297170000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.685224070000000, 0.985198260000000, 0.430652580000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.497417780000000, 0.677429890000000, 0.482702830000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.502582220000000, 0.177429890000000, 0.017297170000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.314775930000000, 0.014801740000000, 0.569347420000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.497417780000000, 0.822570110000000, 0.982702830000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.685224070000000, 0.514801740000000, 0.930652580000000 ] mass: 39.098300 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.985979100000000, 0.260390080000000, 0.206657010000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.014020900000000, 0.739609920000000, 0.793342990000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.014020900000000, 0.760390080000000, 0.293342990000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.985979100000000, 0.239609920000000, 0.706657010000000 ] mass: 22.989769 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.780893790000000, 0.152692960000000, 0.846023220000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.253561390000000, 0.127542850000000, 0.201739150000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.253561390000000, 0.372457150000000, 0.701739150000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.886453810000000, 0.990668220000000, 0.199054800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.886453810000000, 0.509331780000000, 0.699054800000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.780893790000000, 0.347307040000000, 0.346023220000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.113546190000000, 0.009331780000000, 0.800945200000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.746438610000000, 0.627542850000000, 0.298260850000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.219106210000000, 0.847307040000000, 0.153976780000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.219106210000000, 0.652692960000000, 0.653976780000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.113546190000000, 0.490668220000000, 0.300945200000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.746438610000000, 0.872457150000000, 0.798260850000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 13.410204580000000, 0.000000000000000, -0.045498820000000 ] # a - [ 0.000000000000000, 9.941803950000001, 0.000000000000000 ] # b - [ -7.906362920000000, 0.000000000000000, 12.275009880000001 ] # c points: - symbol: K # 1 coordinates: [ 0.157387965000000, 0.485198260000000, 0.034673710000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.657387965000000, 0.485198260000000, 0.034673710000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.157387965000000, 0.485198260000000, 0.534673710000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.657387965000000, 0.485198260000000, 0.534673710000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.251291110000000, 0.322570110000000, 0.258648585000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.751291110000000, 0.322570110000000, 0.258648585000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.251291110000000, 0.322570110000000, 0.758648585000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.751291110000000, 0.322570110000000, 0.758648585000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.342612035000000, 0.985198260000000, 0.215326290000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.842612035000000, 0.985198260000000, 0.215326290000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.342612035000000, 0.985198260000000, 0.715326290000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.842612035000000, 0.985198260000000, 0.715326290000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.248708890000000, 0.677429890000000, 0.241351415000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.748708890000000, 0.677429890000000, 0.241351415000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.248708890000000, 0.677429890000000, 0.741351415000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.748708890000000, 0.677429890000000, 0.741351415000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.251291110000000, 0.177429890000000, 0.008648585000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.751291110000000, 0.177429890000000, 0.008648585000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.251291110000000, 0.177429890000000, 0.508648585000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.751291110000000, 0.177429890000000, 0.508648585000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.157387965000000, 0.014801740000000, 0.284673710000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.657387965000000, 0.014801740000000, 0.284673710000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.157387965000000, 0.014801740000000, 0.784673710000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.657387965000000, 0.014801740000000, 0.784673710000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.248708890000000, 0.822570110000000, 0.491351415000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.748708890000000, 0.822570110000000, 0.491351415000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.248708890000000, 0.822570110000000, 0.991351415000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.748708890000000, 0.822570110000000, 0.991351415000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.342612035000000, 0.514801740000000, 0.465326290000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.842612035000000, 0.514801740000000, 0.465326290000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.342612035000000, 0.514801740000000, 0.965326290000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.842612035000000, 0.514801740000000, 0.965326290000000 ] mass: 39.098300 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.492989550000000, 0.260390080000000, 0.103328505000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.992989550000000, 0.260390080000000, 0.103328505000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.492989550000000, 0.260390080000000, 0.603328505000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.992989550000000, 0.260390080000000, 0.603328505000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.007010450000000, 0.739609920000000, 0.396671495000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.507010450000000, 0.739609920000000, 0.396671495000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.007010450000000, 0.739609920000000, 0.896671495000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.507010450000000, 0.739609920000000, 0.896671495000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.007010450000000, 0.760390080000000, 0.146671495000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.507010450000000, 0.760390080000000, 0.146671495000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.007010450000000, 0.760390080000000, 0.646671495000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.507010450000000, 0.760390080000000, 0.646671495000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.492989550000000, 0.239609920000000, 0.353328505000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.992989550000000, 0.239609920000000, 0.353328505000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.492989550000000, 0.239609920000000, 0.853328505000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.992989550000000, 0.239609920000000, 0.853328505000000 ] mass: 22.989769 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.390446895000000, 0.152692960000000, 0.423011610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.890446895000000, 0.152692960000000, 0.423011610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.390446895000000, 0.152692960000000, 0.923011610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.890446895000000, 0.152692960000000, 0.923011610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.126780695000000, 0.127542850000000, 0.100869575000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.626780695000000, 0.127542850000000, 0.100869575000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.126780695000000, 0.127542850000000, 0.600869575000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.626780695000000, 0.127542850000000, 0.600869575000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.126780695000000, 0.372457150000000, 0.350869575000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.626780695000000, 0.372457150000000, 0.350869575000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.126780695000000, 0.372457150000000, 0.850869575000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.626780695000000, 0.372457150000000, 0.850869575000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.443226905000000, 0.990668220000000, 0.099527400000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.943226905000000, 0.990668220000000, 0.099527400000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.443226905000000, 0.990668220000000, 0.599527400000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.943226905000000, 0.990668220000000, 0.599527400000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.443226905000000, 0.509331780000000, 0.349527400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.943226905000000, 0.509331780000000, 0.349527400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.443226905000000, 0.509331780000000, 0.849527400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.943226905000000, 0.509331780000000, 0.849527400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.390446895000000, 0.347307040000000, 0.173011610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.890446895000000, 0.347307040000000, 0.173011610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.390446895000000, 0.347307040000000, 0.673011610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.890446895000000, 0.347307040000000, 0.673011610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.056773095000000, 0.009331780000000, 0.400472600000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.556773095000000, 0.009331780000000, 0.400472600000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.056773095000000, 0.009331780000000, 0.900472600000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.556773095000000, 0.009331780000000, 0.900472600000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.373219305000000, 0.627542850000000, 0.149130425000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.873219305000000, 0.627542850000000, 0.149130425000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.373219305000000, 0.627542850000000, 0.649130425000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.873219305000000, 0.627542850000000, 0.649130425000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.109553105000000, 0.847307040000000, 0.076988390000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.609553105000000, 0.847307040000000, 0.076988390000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.109553105000000, 0.847307040000000, 0.576988390000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.609553105000000, 0.847307040000000, 0.576988390000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.109553105000000, 0.652692960000000, 0.326988390000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.609553105000000, 0.652692960000000, 0.326988390000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.109553105000000, 0.652692960000000, 0.826988390000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.609553105000000, 0.652692960000000, 0.826988390000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.056773095000000, 0.490668220000000, 0.150472600000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.556773095000000, 0.490668220000000, 0.150472600000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.056773095000000, 0.490668220000000, 0.650472600000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.556773095000000, 0.490668220000000, 0.650472600000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.373219305000000, 0.872457150000000, 0.399130425000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.873219305000000, 0.872457150000000, 0.399130425000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.373219305000000, 0.872457150000000, 0.899130425000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.873219305000000, 0.872457150000000, 0.899130425000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (K) - [ 1.215675130000000, 0.000713460000000, 0.005583680000000 ] - [ -0.002432480000000, 0.982223590000000, 0.021836820000000 ] - [ 0.031380920000000, 0.029349180000000, 1.418008620000000 ]- # 2 (K) - [ 1.300671810000000, -0.018735900000000, 0.060064310000000 ] - [ -0.028017190000000, 1.147341490000000, -0.030327840000000 ] - [ 0.019026030000000, 0.001923480000000, 1.053717340000000 ]- # 3 (K) - [ 1.215675130000000, -0.000713460000000, 0.005583680000000 ] - [ 0.002432480000000, 0.982223590000000, -0.021836820000000 ] - [ 0.031380920000000, -0.029349180000000, 1.418008620000000 ]- # 4 (K) - [ 1.300671810000000, -0.018735900000000, 0.060064310000000 ] - [ -0.028017190000000, 1.147341490000000, -0.030327840000000 ] - [ 0.019026030000000, 0.001923480000000, 1.053717340000000 ]- # 5 (K) - [ 1.300671810000000, 0.018735900000000, 0.060064310000000 ] - [ 0.028017190000000, 1.147341490000000, 0.030327840000000 ] - [ 0.019026030000000, -0.001923480000000, 1.053717340000000 ]- # 6 (K) - [ 1.215675130000000, -0.000713460000000, 0.005583680000000 ] - [ 0.002432480000000, 0.982223590000000, -0.021836820000000 ] - [ 0.031380920000000, -0.029349180000000, 1.418008620000000 ]- # 7 (K) - 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[ 0.113503930000000, 1.136520630000000, -0.220061120000000 ] - [ -0.032101110000000, -0.194287800000000, 0.954403120000000 ]- # 13 (Te) - [ 4.431927370000000, -0.063368510000000, 0.077508090000000 ] - [ -0.020397710000000, 4.301141600000000, 0.050555270000000 ] - [ 0.073205570000000, -0.011786480000000, 4.410117410000000 ]- # 14 (Te) - [ 4.431927370000000, 0.063368510000000, 0.077508090000000 ] - [ 0.020397710000000, 4.301141600000000, -0.050555270000000 ] - [ 0.073205570000000, 0.011786480000000, 4.410117410000000 ]- # 15 (O) - [ -1.672512180000000, 0.405689310000000, -0.232633030000000 ] - [ 0.395476890000000, -2.055294470000000, 0.440888550000000 ] - [ -0.240146480000000, 0.408323700000000, -1.770046910000000 ]- # 16 (O) - [ -1.705009470000000, -0.336623470000000, -0.289856420000000 ] - [ -0.355371440000000, -1.871013170000000, -0.454949860000000 ] - [ -0.292053470000000, -0.418706090000000, -1.978114520000000 ]- # 17 (O) - [ -1.705009470000000, 0.336623470000000, -0.289856420000000 ] - [ 0.355371440000000, -1.871013170000000, 0.454949860000000 ] - [ -0.292053470000000, 0.418706090000000, -1.978114520000000 ]- # 18 (O) - [ -2.218545400000000, -0.053444620000000, 0.439416300000000 ] - [ -0.063454780000000, -1.490348870000000, 0.031802760000000 ] - [ 0.477291320000000, 0.031566820000000, -1.883026350000000 ]- # 19 (O) - [ -2.218545400000000, 0.053444620000000, 0.439416300000000 ] - [ 0.063454780000000, -1.490348870000000, -0.031802760000000 ] - [ 0.477291320000000, -0.031566820000000, -1.883026350000000 ]- # 20 (O) - [ -1.672512180000000, -0.405689310000000, -0.232633030000000 ] - [ -0.395476890000000, -2.055294470000000, -0.440888550000000 ] - [ -0.240146480000000, -0.408323700000000, -1.770046910000000 ]- # 21 (O) - [ -2.218545400000000, -0.053444620000000, 0.439416300000000 ] - [ -0.063454780000000, -1.490348870000000, 0.031802760000000 ] - [ 0.477291320000000, 0.031566820000000, -1.883026350000000 ]- # 22 (O) - [ -1.705009470000000, 0.336623470000000, -0.289856420000000 ] - 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