# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f6ea59a-636c-4067-8a7a-32422efc4673/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 Li2TeSe3 / P2_1/c (14) / materials id 570080](https://mdr.nims.go.jp/datasets/ac3f1d53-2600-4227-921c-136b97daaa08) ## 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.591354270000000, 0.000000000000000, 0.016796740000000 ] # a - [ 0.000000000000000, 11.789894320000000, 0.000000000000000 ] # b - [ -0.327737660000000, 0.000000000000000, 8.015889700000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.739696150000000, 0.228441230000000, 0.647955430000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.739696150000000, 0.271558770000000, 0.147955430000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.764020660000000, 0.588356510000000, 0.632470950000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.764020660000000, 0.911643490000000, 0.132470950000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.235979340000000, 0.411643490000000, 0.367529050000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.235979340000000, 0.088356510000000, 0.867529050000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.260303850000000, 0.771558770000000, 0.352044570000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.260303850000000, 0.728441230000000, 0.852044570000000 ] mass: 6.941000 - symbol: Te # 9 coordinates: [ 0.713435770000000, 0.915684200000000, 0.679482520000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.286564230000000, 0.415684200000000, 0.820517480000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.286564230000000, 0.084315800000000, 0.320517480000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.713435770000000, 0.584315800000000, 0.179482520000000 ] mass: 127.600000 - symbol: Se # 13 coordinates: [ 0.744612480000000, 0.078311410000000, 0.883812940000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.770918520000000, 0.751495820000000, 0.383201560000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.229081480000000, 0.248504180000000, 0.616798440000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.744612480000000, 0.421688590000000, 0.383812940000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.742369080000000, 0.095011610000000, 0.373786360000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.257630920000000, 0.904988390000000, 0.626213640000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.257630920000000, 0.595011610000000, 0.126213640000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.255387520000000, 0.921688590000000, 0.116187060000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.229081480000000, 0.251495820000000, 0.116798440000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.770918520000000, 0.748504180000000, 0.883201560000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.742369080000000, 0.404988390000000, 0.873786360000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.255387520000000, 0.578311410000000, 0.616187060000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.178825583745813, 0.000000000000000, 0.007311462677061 ] # a* - [ 0.000000000000000, 0.084818402341710, 0.000000000000000 ] # b* - [ -0.000374716587670, 0.000000000000000, 0.124736894927882 ] # c*unit_cell: lattice: - [ 5.591354270000000, 0.000000000000000, 0.016796740000000 ] # a - [ 0.000000000000000, 11.789894320000000, 0.000000000000000 ] # b - [ -0.327737660000000, 0.000000000000000, 8.015889700000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.739696150000000, 0.228441230000000, 0.647955430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.739696150000000, 0.271558770000000, 0.147955430000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.764020660000000, 0.588356510000000, 0.632470950000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.764020660000000, 0.911643490000000, 0.132470950000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.235979340000000, 0.411643490000000, 0.367529050000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.235979340000000, 0.088356510000000, 0.867529050000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.260303850000000, 0.771558770000000, 0.352044570000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.260303850000000, 0.728441230000000, 0.852044570000000 ] mass: 6.941000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.713435770000000, 0.915684200000000, 0.679482520000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.286564230000000, 0.415684200000000, 0.820517480000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.286564230000000, 0.084315800000000, 0.320517480000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.713435770000000, 0.584315800000000, 0.179482520000000 ] mass: 127.600000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.744612480000000, 0.078311410000000, 0.883812940000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.770918520000000, 0.751495820000000, 0.383201560000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.229081480000000, 0.248504180000000, 0.616798440000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.744612480000000, 0.421688590000000, 0.383812940000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.742369080000000, 0.095011610000000, 0.373786360000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.257630920000000, 0.904988390000000, 0.626213640000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.257630920000000, 0.595011610000000, 0.126213640000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.255387520000000, 0.921688590000000, 0.116187060000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.229081480000000, 0.251495820000000, 0.116798440000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.770918520000000, 0.748504180000000, 0.883201560000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.742369080000000, 0.404988390000000, 0.873786360000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.255387520000000, 0.578311410000000, 0.616187060000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 16.774062810000000, 0.000000000000000, 0.050390220000000 ] # a - [ 0.000000000000000, 11.789894320000000, 0.000000000000000 ] # b - [ -0.655475320000000, 0.000000000000000, 16.031779400000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.246565383333333, 0.228441230000000, 0.323977715000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.579898716666667, 0.228441230000000, 0.323977715000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.913232050000000, 0.228441230000000, 0.323977715000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.246565383333333, 0.228441230000000, 0.823977715000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.579898716666667, 0.228441230000000, 0.823977715000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.913232050000000, 0.228441230000000, 0.823977715000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.246565383333333, 0.271558770000000, 0.073977715000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.579898716666667, 0.271558770000000, 0.073977715000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.913232050000000, 0.271558770000000, 0.073977715000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.246565383333333, 0.271558770000000, 0.573977715000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.579898716666667, 0.271558770000000, 0.573977715000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.913232050000000, 0.271558770000000, 0.573977715000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.254673553333333, 0.588356510000000, 0.316235475000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.588006886666667, 0.588356510000000, 0.316235475000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.921340220000000, 0.588356510000000, 0.316235475000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.254673553333333, 0.588356510000000, 0.816235475000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.588006886666667, 0.588356510000000, 0.816235475000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.921340220000000, 0.588356510000000, 0.816235475000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.254673553333333, 0.911643490000000, 0.066235475000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.588006886666667, 0.911643490000000, 0.066235475000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.921340220000000, 0.911643490000000, 0.066235475000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.254673553333333, 0.911643490000000, 0.566235475000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.588006886666667, 0.911643490000000, 0.566235475000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.921340220000000, 0.911643490000000, 0.566235475000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.078659780000000, 0.411643490000000, 0.183764525000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.411993113333333, 0.411643490000000, 0.183764525000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.745326446666667, 0.411643490000000, 0.183764525000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.078659780000000, 0.411643490000000, 0.683764525000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.411993113333333, 0.411643490000000, 0.683764525000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.745326446666667, 0.411643490000000, 0.683764525000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.078659780000000, 0.088356510000000, 0.433764525000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.411993113333333, 0.088356510000000, 0.433764525000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.745326446666667, 0.088356510000000, 0.433764525000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.078659780000000, 0.088356510000000, 0.933764525000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 35 coordinates: [ 0.411993113333333, 0.088356510000000, 0.933764525000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 36 coordinates: [ 0.745326446666667, 0.088356510000000, 0.933764525000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 37 coordinates: [ 0.086767950000000, 0.771558770000000, 0.176022285000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.420101283333333, 0.771558770000000, 0.176022285000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.753434616666667, 0.771558770000000, 0.176022285000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.086767950000000, 0.771558770000000, 0.676022285000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.420101283333333, 0.771558770000000, 0.676022285000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.753434616666667, 0.771558770000000, 0.676022285000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.086767950000000, 0.728441230000000, 0.426022285000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.420101283333333, 0.728441230000000, 0.426022285000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.753434616666667, 0.728441230000000, 0.426022285000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 46 coordinates: [ 0.086767950000000, 0.728441230000000, 0.926022285000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 47 coordinates: [ 0.420101283333333, 0.728441230000000, 0.926022285000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 48 coordinates: [ 0.753434616666667, 0.728441230000000, 0.926022285000000 ] mass: 6.941000 reduced_to: 43 - symbol: Te # 49 coordinates: [ 0.237811923333333, 0.915684200000000, 0.339741260000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.571145256666667, 0.915684200000000, 0.339741260000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.904478590000000, 0.915684200000000, 0.339741260000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.237811923333333, 0.915684200000000, 0.839741260000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.571145256666667, 0.915684200000000, 0.839741260000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.904478590000000, 0.915684200000000, 0.839741260000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.095521410000000, 0.415684200000000, 0.410258740000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.428854743333333, 0.415684200000000, 0.410258740000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.762188076666667, 0.415684200000000, 0.410258740000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.095521410000000, 0.415684200000000, 0.910258740000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.428854743333333, 0.415684200000000, 0.910258740000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.762188076666667, 0.415684200000000, 0.910258740000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.095521410000000, 0.084315800000000, 0.160258740000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.428854743333333, 0.084315800000000, 0.160258740000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.762188076666667, 0.084315800000000, 0.160258740000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.095521410000000, 0.084315800000000, 0.660258740000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.428854743333333, 0.084315800000000, 0.660258740000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 66 coordinates: [ 0.762188076666667, 0.084315800000000, 0.660258740000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 67 coordinates: [ 0.237811923333333, 0.584315800000000, 0.089741260000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.571145256666667, 0.584315800000000, 0.089741260000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.904478590000000, 0.584315800000000, 0.089741260000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.237811923333333, 0.584315800000000, 0.589741260000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 71 coordinates: [ 0.571145256666667, 0.584315800000000, 0.589741260000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 72 coordinates: [ 0.904478590000000, 0.584315800000000, 0.589741260000000 ] mass: 127.600000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.248204160000000, 0.078311410000000, 0.441906470000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.581537493333333, 0.078311410000000, 0.441906470000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.914870826666667, 0.078311410000000, 0.441906470000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.248204160000000, 0.078311410000000, 0.941906470000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.581537493333333, 0.078311410000000, 0.941906470000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.914870826666667, 0.078311410000000, 0.941906470000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.256972840000000, 0.751495820000000, 0.191600780000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.590306173333333, 0.751495820000000, 0.191600780000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.923639506666667, 0.751495820000000, 0.191600780000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.256972840000000, 0.751495820000000, 0.691600780000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.590306173333333, 0.751495820000000, 0.691600780000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.923639506666667, 0.751495820000000, 0.691600780000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.076360493333333, 0.248504180000000, 0.308399220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.409693826666667, 0.248504180000000, 0.308399220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.743027160000000, 0.248504180000000, 0.308399220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.076360493333333, 0.248504180000000, 0.808399220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.409693826666667, 0.248504180000000, 0.808399220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.743027160000000, 0.248504180000000, 0.808399220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.248204160000000, 0.421688590000000, 0.191906470000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.581537493333333, 0.421688590000000, 0.191906470000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.914870826666667, 0.421688590000000, 0.191906470000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.248204160000000, 0.421688590000000, 0.691906470000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.581537493333333, 0.421688590000000, 0.691906470000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.914870826666667, 0.421688590000000, 0.691906470000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.247456360000000, 0.095011610000000, 0.186893180000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.580789693333333, 0.095011610000000, 0.186893180000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.914123026666667, 0.095011610000000, 0.186893180000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.247456360000000, 0.095011610000000, 0.686893180000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.580789693333333, 0.095011610000000, 0.686893180000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.914123026666667, 0.095011610000000, 0.686893180000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.085876973333333, 0.904988390000000, 0.313106820000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.419210306666667, 0.904988390000000, 0.313106820000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.752543640000000, 0.904988390000000, 0.313106820000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.085876973333333, 0.904988390000000, 0.813106820000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.419210306666667, 0.904988390000000, 0.813106820000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.752543640000000, 0.904988390000000, 0.813106820000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.085876973333333, 0.595011610000000, 0.063106820000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.419210306666667, 0.595011610000000, 0.063106820000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.752543640000000, 0.595011610000000, 0.063106820000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.085876973333333, 0.595011610000000, 0.563106820000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.419210306666667, 0.595011610000000, 0.563106820000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.752543640000000, 0.595011610000000, 0.563106820000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.085129173333333, 0.921688590000000, 0.058093530000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 116 coordinates: [ 0.418462506666667, 0.921688590000000, 0.058093530000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 117 coordinates: [ 0.751795840000000, 0.921688590000000, 0.058093530000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 118 coordinates: [ 0.085129173333333, 0.921688590000000, 0.558093530000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 119 coordinates: [ 0.418462506666667, 0.921688590000000, 0.558093530000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 120 coordinates: [ 0.751795840000000, 0.921688590000000, 0.558093530000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 121 coordinates: [ 0.076360493333333, 0.251495820000000, 0.058399220000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.409693826666667, 0.251495820000000, 0.058399220000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.743027160000000, 0.251495820000000, 0.058399220000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.076360493333333, 0.251495820000000, 0.558399220000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.409693826666667, 0.251495820000000, 0.558399220000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.743027160000000, 0.251495820000000, 0.558399220000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.256972840000000, 0.748504180000000, 0.441600780000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.590306173333333, 0.748504180000000, 0.441600780000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 129 coordinates: [ 0.923639506666667, 0.748504180000000, 0.441600780000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.256972840000000, 0.748504180000000, 0.941600780000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.590306173333333, 0.748504180000000, 0.941600780000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 132 coordinates: [ 0.923639506666667, 0.748504180000000, 0.941600780000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 133 coordinates: [ 0.247456360000000, 0.404988390000000, 0.436893180000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 134 coordinates: [ 0.580789693333333, 0.404988390000000, 0.436893180000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 135 coordinates: [ 0.914123026666667, 0.404988390000000, 0.436893180000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 136 coordinates: [ 0.247456360000000, 0.404988390000000, 0.936893180000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 137 coordinates: [ 0.580789693333333, 0.404988390000000, 0.936893180000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 138 coordinates: [ 0.914123026666667, 0.404988390000000, 0.936893180000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 139 coordinates: [ 0.085129173333333, 0.578311410000000, 0.308093530000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 140 coordinates: [ 0.418462506666667, 0.578311410000000, 0.308093530000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 141 coordinates: [ 0.751795840000000, 0.578311410000000, 0.308093530000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 142 coordinates: [ 0.085129173333333, 0.578311410000000, 0.808093530000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 143 coordinates: [ 0.418462506666667, 0.578311410000000, 0.808093530000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 144 coordinates: [ 0.751795840000000, 0.578311410000000, 0.808093530000000 ] mass: 78.960000 reduced_to: 139born_effective_charge:- # 1 (Li) - [ 1.425417240000000, -0.050613870000000, 0.010366680000000 ] - [ 0.001094480000000, 1.716674910000000, -0.271448140000000 ] - [ 0.013179490000000, 0.116921290000000, 1.186567000000000 ]- # 2 (Li) - [ 1.425417240000000, 0.050613870000000, 0.010366680000000 ] - [ -0.001094480000000, 1.716674910000000, 0.271448140000000 ] - [ 0.013179490000000, -0.116921290000000, 1.186567000000000 ]- # 3 (Li) - [ 1.477946470000000, 0.200095890000000, -0.208155660000000 ] - [ 0.022095260000000, 1.067043100000000, 0.085245210000000 ] - [ -0.047929870000000, -0.041526510000000, 1.349376790000000 ]- # 4 (Li) - [ 1.477946470000000, -0.200095890000000, -0.208155660000000 ] - [ -0.022095260000000, 1.067043100000000, -0.085245210000000 ] - [ -0.047929870000000, 0.041526510000000, 1.349376790000000 ]- # 5 (Li) - [ 1.477946470000000, 0.200095890000000, -0.208155660000000 ] - [ 0.022095260000000, 1.067043100000000, 0.085245210000000 ] - [ -0.047929870000000, -0.041526510000000, 1.349376790000000 ]- # 6 (Li) - [ 1.477946470000000, -0.200095890000000, -0.208155660000000 ] - [ -0.022095260000000, 1.067043100000000, -0.085245210000000 ] - [ -0.047929870000000, 0.041526510000000, 1.349376790000000 ]- # 7 (Li) - [ 1.425417240000000, -0.050613870000000, 0.010366680000000 ] - [ 0.001094480000000, 1.716674910000000, -0.271448140000000 ] - [ 0.013179490000000, 0.116921290000000, 1.186567000000000 ]- # 8 (Li) - [ 1.425417240000000, 0.050613870000000, 0.010366680000000 ] - [ -0.001094480000000, 1.716674910000000, 0.271448140000000 ] - [ 0.013179490000000, -0.116921290000000, 1.186567000000000 ]- # 9 (Te) - [ 3.693283710000000, -0.261618250000000, 2.227972650000000 ] - [ -0.649123570000000, 4.370182190000000, 0.141641880000000 ] - [ 1.596535620000000, -0.831556920000000, 4.323905000000000 ]- # 10 (Te) - [ 3.693283710000000, 0.261618250000000, 2.227972650000001 ] - [ 0.649123570000000, 4.370182190000000, -0.141641880000000 ] - [ 1.596535620000000, 0.831556920000000, 4.323905000000000 ]- # 11 (Te) - [ 3.693283710000000, -0.261618250000000, 2.227972650000001 ] - [ -0.649123570000000, 4.370182190000000, 0.141641880000000 ] - [ 1.596535620000000, -0.831556920000000, 4.323905000000000 ]- # 12 (Te) - [ 3.693283710000000, 0.261618250000000, 2.227972650000001 ] - [ 0.649123570000000, 4.370182190000000, -0.141641880000000 ] - [ 1.596535620000000, 0.831556920000000, 4.323905000000000 ]- # 13 (Se) - [ -0.377514210000000, -0.396753060000000, -0.355615060000000 ] - [ 0.202118180000000, -2.208724650000000, -1.413679690000000 ] - [ 0.032643360000000, -0.826836220000000, -2.028956500000000 ]- # 14 (Se) - [ -0.466287860000000, -0.185242250000000, -0.253668870000000 ] - [ -0.194229530000000, -2.968341590000000, -0.966165040000000 ] - [ -0.501332130000000, -1.663861730000000, -3.019185510000000 ]- # 15 (Se) - [ -0.466287860000000, -0.185242250000000, -0.253668870000000 ] - [ -0.194229530000000, -2.968341590000000, -0.966165040000000 ] - [ -0.501332130000000, -1.663861730000000, -3.019185510000001 ]- # 16 (Se) - [ -0.377514210000000, 0.396753060000000, -0.355615060000000 ] - [ -0.202118180000000, -2.208724650000000, 1.413679690000000 ] - [ 0.032643360000000, 0.826836220000000, -2.028956500000000 ]- # 17 (Se) - [ -5.752845360000000, -0.280189260000000, -1.420899730000000 ] - [ 0.247479800000000, -1.976833960000000, 0.804811480000000 ] - [ -1.093096480000000, 0.882138860000000, -1.811706790000000 ]- # 18 (Se) - [ -5.752845360000000, -0.280189260000000, -1.420899730000000 ] - [ 0.247479800000000, -1.976833960000000, 0.804811480000000 ] - [ -1.093096480000000, 0.882138860000000, -1.811706790000000 ]- # 19 (Se) - [ -5.752845360000000, 0.280189260000000, -1.420899730000000 ] - [ -0.247479800000000, -1.976833960000000, -0.804811480000000 ] - [ -1.093096480000000, -0.882138860000000, -1.811706790000000 ]- # 20 (Se) - [ -0.377514210000000, -0.396753060000000, -0.355615060000000 ] - [ 0.202118180000000, -2.208724650000000, -1.413679690000000 ] - [ 0.032643360000000, -0.826836220000000, -2.028956500000000 ]- # 21 (Se) - [ -0.466287860000000, 0.185242250000000, -0.253668870000000 ] - [ 0.194229530000000, -2.968341590000000, 0.966165040000000 ] - [ -0.501332130000000, 1.663861730000000, -3.019185510000001 ]- # 22 (Se) - [ -0.466287860000000, 0.185242250000000, -0.253668870000000 ] - [ 0.194229530000000, -2.968341590000000, 0.966165040000000 ] - [ -0.501332130000000, 1.663861730000000, -3.019185510000001 ]- # 23 (Se) - [ -5.752845360000000, 0.280189260000000, -1.420899730000000 ] - [ -0.247479800000000, -1.976833960000000, -0.804811480000000 ] - [ -1.093096480000000, -0.882138860000000, -1.811706790000000 ]- # 24 (Se) - [ -0.377514210000000, 0.396753060000000, -0.355615060000000 ] - [ -0.202118180000000, -2.208724650000000, 1.413679690000000 ] - [ 0.032643360000000, 0.826836220000000, -2.028956500000000 ]dielectric_constant: - [ 36.018389790000001, 0.000000000000000, -0.123896420000000 ] - [ 0.000000000000000, 15.186523460000000, 0.000000000000000 ] - [ -0.123882530000000, 0.000000000000000, 16.140107480000001 ]displacements:- atom: 1 displacement: [ 0.0099999548785504, 0.0000000000000000, 0.0000300404220509 ] forces: - [ -0.0093277400000000, -0.0135464400000000, 0.0067347000000000 ] - [ 0.0007928200000000, -0.0137871600000000, 0.0058783700000000 ] - [ 0.0007477900000000, -0.0134483100000000, 0.0056936000000000 ] - 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[ -0.0052081600000000, -0.0173160100000000, -0.0145959100000000 ] - [ -0.0052691400000000, -0.0172544400000000, -0.0144750800000000 ] - [ -0.0050827000000000, -0.0172575000000000, -0.0145504800000000 ] - [ -0.0052416000000000, -0.0172743500000000, -0.0144867700000000 ] - [ -0.0052298900000000, -0.0172675900000000, -0.0145853600000000 ] - [ 0.0051952200000000, -0.0177362100000000, 0.0151174900000000 ] - [ 0.0051915300000000, -0.0167918000000000, 0.0139246300000000 ] - [ 0.0052983400000000, -0.0172620000000000, 0.0145178400000000 ] - [ 0.0052210900000000, -0.0173078800000000, 0.0144827100000000 ] - [ 0.0051898600000000, -0.0172421300000000, 0.0145832700000000 ] - [ 0.0052371800000000, -0.0172621100000000, 0.0145323300000000 ] - [ 0.0054315600000000, 0.0179557600000000, 0.0138756600000000 ] - [ 0.0054802100000000, 0.0164918800000000, 0.0152915100000000 ] - [ 0.0053074500000000, 0.0172645300000000, 0.0145231700000000 ] - [ 0.0052195200000000, 0.0173268800000000, 0.0145531500000000 ] - [ 0.0052112400000000, 0.0172343100000000, 0.0144952900000000 ] - 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