# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/2d49c3b0-be98-4b83-90ac-6289f4b72b52/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 [First-principles lattice thermal conductivity calculation for Cs4SiSe4 / P-43n (218) / materials id 29834](https://mdr.nims.go.jp/datasets/621de51d-9650-4db0-b018-2485d41519fa) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43n" number: 218 Hall_symbol: "P -4n 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.103330610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.103330610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.103330610000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Se # 9 coordinates: [ 0.100385759999999, 0.160630869999998, 0.591899170000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.339369130000002, 0.600385759999999, 0.908100830000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.399614240000001, 0.091899170000000, 0.339369130000002 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.600385759999999, 0.091899170000000, 0.660630869999998 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.091899170000000, 0.339369130000002, 0.399614240000001 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.908100830000000, 0.660630869999998, 0.399614240000001 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.160630869999998, 0.408100830000000, 0.899614240000001 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.160630869999998, 0.591899170000000, 0.100385759999999 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.839369130000002, 0.408100830000000, 0.100385759999999 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.593787530000000, 0.593787530000000, 0.593787530000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.100385759999999, 0.839369130000002, 0.408100830000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.339369130000002, 0.399614240000001, 0.091899170000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.408100830000000, 0.899614240000001, 0.160630869999998 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.899614240000001, 0.160630869999998, 0.408100830000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.408100830000000, 0.100385759999999, 0.839369130000002 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.591899170000000, 0.899614240000001, 0.839369130000002 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.899614240000001, 0.839369130000002, 0.591899170000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.908100830000000, 0.339369130000002, 0.600385759999999 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.091899170000000, 0.660630869999998, 0.600385759999999 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.399614240000001, 0.908100830000000, 0.660630869999998 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.600385759999999, 0.908100830000000, 0.339369130000002 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.660630869999998, 0.600385759999999, 0.091899170000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.660630869999998, 0.399614240000001, 0.908100830000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.839369130000002, 0.591899170000000, 0.899614240000001 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.906212470000000, 0.093787530000000, 0.906212470000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.906212470000000, 0.906212470000000, 0.093787530000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.093787530000000, 0.906212470000000, 0.906212470000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.406212470000000, 0.406212470000000, 0.593787530000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.593787530000000, 0.406212470000000, 0.406212470000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.406212470000000, 0.593787530000000, 0.406212470000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.093787530000000, 0.093787530000000, 0.093787530000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.591899170000000, 0.100385759999999, 0.160630869999998 ] mass: 78.960000 - symbol: Cs # 41 coordinates: [ 0.347498549999999, 0.347498549999999, 0.347498549999999 ] mass: 132.905452 - symbol: Cs # 42 coordinates: [ 0.152501450000001, 0.847498549999999, 0.152501450000001 ] mass: 132.905452 - symbol: Cs # 43 coordinates: [ 0.847498549999999, 0.152501450000001, 0.152501450000001 ] mass: 132.905452 - symbol: Cs # 44 coordinates: [ 0.152501450000001, 0.152501450000001, 0.847498549999999 ] mass: 132.905452 - symbol: Cs # 45 coordinates: [ 0.347498549999999, 0.652501450000001, 0.652501450000001 ] mass: 132.905452 - symbol: Cs # 46 coordinates: [ 0.652501450000001, 0.652501450000001, 0.347498549999999 ] mass: 132.905452 - symbol: Cs # 47 coordinates: [ 0.652501450000001, 0.347498549999999, 0.652501450000001 ] mass: 132.905452 - symbol: Cs # 48 coordinates: [ 0.847498549999999, 0.847498549999999, 0.847498549999999 ] mass: 132.905452 - symbol: Cs # 49 coordinates: [ 0.348359899999997, 0.136970100000003, 0.084472319999999 ] mass: 132.905452 - symbol: Cs # 50 coordinates: [ 0.348359899999997, 0.863029899999997, 0.915527680000001 ] mass: 132.905452 - symbol: Cs # 51 coordinates: [ 0.136970100000003, 0.084472319999999, 0.348359899999997 ] mass: 132.905452 - symbol: Cs # 52 coordinates: [ 0.863029899999997, 0.084472319999999, 0.651640100000003 ] mass: 132.905452 - symbol: Cs # 53 coordinates: [ 0.084472319999999, 0.348359899999997, 0.136970100000003 ] mass: 132.905452 - symbol: Cs # 54 coordinates: [ 0.915527680000001, 0.651640100000003, 0.136970100000003 ] mass: 132.905452 - symbol: Cs # 55 coordinates: [ 0.151640100000003, 0.415527680000001, 0.636970100000003 ] mass: 132.905452 - symbol: Cs # 56 coordinates: [ 0.151640100000003, 0.584472319999999, 0.363029899999997 ] mass: 132.905452 - symbol: Cs # 57 coordinates: [ 0.848359899999997, 0.415527680000001, 0.363029899999997 ] mass: 132.905452 - symbol: Cs # 58 coordinates: [ 0.584472319999999, 0.363029899999997, 0.151640100000003 ] mass: 132.905452 - symbol: Cs # 59 coordinates: [ 0.363029899999997, 0.848359899999997, 0.415527680000001 ] mass: 132.905452 - symbol: Cs # 60 coordinates: [ 0.363029899999997, 0.151640100000003, 0.584472319999999 ] mass: 132.905452 - symbol: Cs # 61 coordinates: [ 0.415527680000001, 0.636970100000003, 0.151640100000003 ] mass: 132.905452 - symbol: Cs # 62 coordinates: [ 0.636970100000003, 0.151640100000003, 0.415527680000001 ] mass: 132.905452 - symbol: Cs # 63 coordinates: [ 0.415527680000001, 0.363029899999997, 0.848359899999997 ] mass: 132.905452 - symbol: Cs # 64 coordinates: [ 0.584472319999999, 0.636970100000003, 0.848359899999997 ] mass: 132.905452 - symbol: Cs # 65 coordinates: [ 0.636970100000003, 0.848359899999997, 0.584472319999999 ] mass: 132.905452 - symbol: Cs # 66 coordinates: [ 0.915527680000001, 0.348359899999997, 0.863029899999997 ] mass: 132.905452 - symbol: Cs # 67 coordinates: [ 0.084472319999999, 0.651640100000003, 0.863029899999997 ] mass: 132.905452 - symbol: Cs # 68 coordinates: [ 0.136970100000003, 0.915527680000001, 0.651640100000003 ] mass: 132.905452 - symbol: Cs # 69 coordinates: [ 0.863029899999997, 0.915527680000001, 0.348359899999997 ] mass: 132.905452 - symbol: Cs # 70 coordinates: [ 0.651640100000003, 0.863029899999997, 0.084472319999999 ] mass: 132.905452 - symbol: Cs # 71 coordinates: [ 0.651640100000003, 0.136970100000003, 0.915527680000001 ] mass: 132.905452 - symbol: Cs # 72 coordinates: [ 0.848359899999997, 0.584472319999999, 0.636970100000003 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.070905237043153, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.070905237043153, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070905237043153 ] # c*unit_cell: lattice: - [ 14.103330610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.103330610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.103330610000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.100385759999999, 0.160630869999998, 0.591899170000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.339369130000002, 0.600385759999999, 0.908100830000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.399614240000001, 0.091899170000000, 0.339369130000002 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.600385759999999, 0.091899170000000, 0.660630869999998 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.091899170000000, 0.339369130000002, 0.399614240000001 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.908100830000000, 0.660630869999998, 0.399614240000001 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.160630869999998, 0.408100830000000, 0.899614240000001 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.160630869999998, 0.591899170000000, 0.100385759999999 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.839369130000002, 0.408100830000000, 0.100385759999999 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.593787530000000, 0.593787530000000, 0.593787530000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.100385759999999, 0.839369130000002, 0.408100830000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.339369130000002, 0.399614240000001, 0.091899170000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.408100830000000, 0.899614240000001, 0.160630869999998 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.899614240000001, 0.160630869999998, 0.408100830000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.408100830000000, 0.100385759999999, 0.839369130000002 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.591899170000000, 0.899614240000001, 0.839369130000002 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.899614240000001, 0.839369130000002, 0.591899170000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.908100830000000, 0.339369130000002, 0.600385759999999 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.091899170000000, 0.660630869999998, 0.600385759999999 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.399614240000001, 0.908100830000000, 0.660630869999998 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.600385759999999, 0.908100830000000, 0.339369130000002 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.660630869999998, 0.600385759999999, 0.091899170000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.660630869999998, 0.399614240000001, 0.908100830000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.839369130000002, 0.591899170000000, 0.899614240000001 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.906212470000000, 0.093787530000000, 0.906212470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.906212470000000, 0.906212470000000, 0.093787530000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.093787530000000, 0.906212470000000, 0.906212470000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.406212470000000, 0.406212470000000, 0.593787530000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.593787530000000, 0.406212470000000, 0.406212470000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.406212470000000, 0.593787530000000, 0.406212470000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.093787530000000, 0.093787530000000, 0.093787530000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.591899170000000, 0.100385759999999, 0.160630869999998 ] mass: 78.960000 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.347498549999999, 0.347498549999999, 0.347498549999999 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.152501450000001, 0.847498549999999, 0.152501450000001 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.847498549999999, 0.152501450000001, 0.152501450000001 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.152501450000001, 0.152501450000001, 0.847498549999999 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 45 coordinates: [ 0.347498549999999, 0.652501450000001, 0.652501450000001 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.652501450000001, 0.652501450000001, 0.347498549999999 ] mass: 132.905452 reduced_to: 46 - symbol: Cs # 47 coordinates: [ 0.652501450000001, 0.347498549999999, 0.652501450000001 ] mass: 132.905452 reduced_to: 47 - symbol: Cs # 48 coordinates: [ 0.847498549999999, 0.847498549999999, 0.847498549999999 ] mass: 132.905452 reduced_to: 48 - symbol: Cs # 49 coordinates: [ 0.348359899999997, 0.136970100000003, 0.084472319999999 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.348359899999997, 0.863029899999997, 0.915527680000001 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 51 coordinates: [ 0.136970100000003, 0.084472319999999, 0.348359899999997 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 52 coordinates: [ 0.863029899999997, 0.084472319999999, 0.651640100000003 ] mass: 132.905452 reduced_to: 52 - symbol: Cs # 53 coordinates: [ 0.084472319999999, 0.348359899999997, 0.136970100000003 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.915527680000001, 0.651640100000003, 0.136970100000003 ] mass: 132.905452 reduced_to: 54 - symbol: Cs # 55 coordinates: [ 0.151640100000003, 0.415527680000001, 0.636970100000003 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.151640100000003, 0.584472319999999, 0.363029899999997 ] mass: 132.905452 reduced_to: 56 - symbol: Cs # 57 coordinates: [ 0.848359899999997, 0.415527680000001, 0.363029899999997 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.584472319999999, 0.363029899999997, 0.151640100000003 ] mass: 132.905452 reduced_to: 58 - symbol: Cs # 59 coordinates: [ 0.363029899999997, 0.848359899999997, 0.415527680000001 ] mass: 132.905452 reduced_to: 59 - symbol: Cs # 60 coordinates: [ 0.363029899999997, 0.151640100000003, 0.584472319999999 ] mass: 132.905452 reduced_to: 60 - symbol: Cs # 61 coordinates: [ 0.415527680000001, 0.636970100000003, 0.151640100000003 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.636970100000003, 0.151640100000003, 0.415527680000001 ] mass: 132.905452 reduced_to: 62 - symbol: Cs # 63 coordinates: [ 0.415527680000001, 0.363029899999997, 0.848359899999997 ] mass: 132.905452 reduced_to: 63 - symbol: Cs # 64 coordinates: [ 0.584472319999999, 0.636970100000003, 0.848359899999997 ] mass: 132.905452 reduced_to: 64 - symbol: Cs # 65 coordinates: [ 0.636970100000003, 0.848359899999997, 0.584472319999999 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.915527680000001, 0.348359899999997, 0.863029899999997 ] mass: 132.905452 reduced_to: 66 - symbol: Cs # 67 coordinates: [ 0.084472319999999, 0.651640100000003, 0.863029899999997 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 68 coordinates: [ 0.136970100000003, 0.915527680000001, 0.651640100000003 ] mass: 132.905452 reduced_to: 68 - symbol: Cs # 69 coordinates: [ 0.863029899999997, 0.915527680000001, 0.348359899999997 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.651640100000003, 0.863029899999997, 0.084472319999999 ] mass: 132.905452 reduced_to: 70 - symbol: Cs # 71 coordinates: [ 0.651640100000003, 0.136970100000003, 0.915527680000001 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 72 coordinates: [ 0.848359899999997, 0.584472319999999, 0.636970100000003 ] mass: 132.905452 reduced_to: 72supercell: lattice: - [ 14.103330610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.103330610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.103330610000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.100385759999999, 0.160630869999998, 0.591899170000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.339369130000002, 0.600385759999999, 0.908100830000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.399614240000001, 0.091899170000000, 0.339369130000002 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.600385759999999, 0.091899170000000, 0.660630869999998 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.091899170000000, 0.339369130000002, 0.399614240000001 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.908100830000000, 0.660630869999998, 0.399614240000001 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.160630869999998, 0.408100830000000, 0.899614240000001 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.160630869999998, 0.591899170000000, 0.100385759999999 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.839369130000002, 0.408100830000000, 0.100385759999999 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.593787530000000, 0.593787530000000, 0.593787530000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.100385759999999, 0.839369130000002, 0.408100830000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.339369130000002, 0.399614240000001, 0.091899170000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.408100830000000, 0.899614240000001, 0.160630869999998 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.899614240000001, 0.160630869999998, 0.408100830000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.408100830000000, 0.100385759999999, 0.839369130000002 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.591899170000000, 0.899614240000001, 0.839369130000002 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.899614240000001, 0.839369130000002, 0.591899170000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.908100830000000, 0.339369130000002, 0.600385759999999 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.091899170000000, 0.660630869999998, 0.600385759999999 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.399614240000001, 0.908100830000000, 0.660630869999998 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.600385759999999, 0.908100830000000, 0.339369130000002 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.660630869999998, 0.600385759999999, 0.091899170000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.660630869999998, 0.399614240000001, 0.908100830000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.839369130000002, 0.591899170000000, 0.899614240000001 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.906212470000000, 0.093787530000000, 0.906212470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.906212470000000, 0.906212470000000, 0.093787530000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.093787530000000, 0.906212470000000, 0.906212470000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.406212470000000, 0.406212470000000, 0.593787530000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.593787530000000, 0.406212470000000, 0.406212470000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.406212470000000, 0.593787530000000, 0.406212470000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.093787530000000, 0.093787530000000, 0.093787530000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.591899170000000, 0.100385759999999, 0.160630869999998 ] mass: 78.960000 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.347498549999999, 0.347498549999999, 0.347498549999999 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.152501450000001, 0.847498549999999, 0.152501450000001 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.847498549999999, 0.152501450000001, 0.152501450000001 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.152501450000001, 0.152501450000001, 0.847498549999999 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 45 coordinates: [ 0.347498549999999, 0.652501450000001, 0.652501450000001 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.652501450000001, 0.652501450000001, 0.347498549999999 ] mass: 132.905452 reduced_to: 46 - symbol: Cs # 47 coordinates: [ 0.652501450000001, 0.347498549999999, 0.652501450000001 ] mass: 132.905452 reduced_to: 47 - symbol: Cs # 48 coordinates: [ 0.847498549999999, 0.847498549999999, 0.847498549999999 ] mass: 132.905452 reduced_to: 48 - symbol: Cs # 49 coordinates: [ 0.348359899999997, 0.136970100000003, 0.084472319999999 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.348359899999997, 0.863029899999997, 0.915527680000001 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 51 coordinates: [ 0.136970100000003, 0.084472319999999, 0.348359899999997 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 52 coordinates: [ 0.863029899999997, 0.084472319999999, 0.651640100000003 ] mass: 132.905452 reduced_to: 52 - symbol: Cs # 53 coordinates: [ 0.084472319999999, 0.348359899999997, 0.136970100000003 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.915527680000001, 0.651640100000003, 0.136970100000003 ] mass: 132.905452 reduced_to: 54 - symbol: Cs # 55 coordinates: [ 0.151640100000003, 0.415527680000001, 0.636970100000003 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.151640100000003, 0.584472319999999, 0.363029899999997 ] mass: 132.905452 reduced_to: 56 - symbol: Cs # 57 coordinates: [ 0.848359899999997, 0.415527680000001, 0.363029899999997 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.584472319999999, 0.363029899999997, 0.151640100000003 ] mass: 132.905452 reduced_to: 58 - symbol: Cs # 59 coordinates: [ 0.363029899999997, 0.848359899999997, 0.415527680000001 ] mass: 132.905452 reduced_to: 59 - symbol: Cs # 60 coordinates: [ 0.363029899999997, 0.151640100000003, 0.584472319999999 ] mass: 132.905452 reduced_to: 60 - symbol: Cs # 61 coordinates: [ 0.415527680000001, 0.636970100000003, 0.151640100000003 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.636970100000003, 0.151640100000003, 0.415527680000001 ] mass: 132.905452 reduced_to: 62 - symbol: Cs # 63 coordinates: [ 0.415527680000001, 0.363029899999997, 0.848359899999997 ] mass: 132.905452 reduced_to: 63 - symbol: Cs # 64 coordinates: [ 0.584472319999999, 0.636970100000003, 0.848359899999997 ] mass: 132.905452 reduced_to: 64 - symbol: Cs # 65 coordinates: [ 0.636970100000003, 0.848359899999997, 0.584472319999999 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.915527680000001, 0.348359899999997, 0.863029899999997 ] mass: 132.905452 reduced_to: 66 - symbol: Cs # 67 coordinates: [ 0.084472319999999, 0.651640100000003, 0.863029899999997 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 68 coordinates: [ 0.136970100000003, 0.915527680000001, 0.651640100000003 ] mass: 132.905452 reduced_to: 68 - symbol: Cs # 69 coordinates: [ 0.863029899999997, 0.915527680000001, 0.348359899999997 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.651640100000003, 0.863029899999997, 0.084472319999999 ] mass: 132.905452 reduced_to: 70 - symbol: Cs # 71 coordinates: [ 0.651640100000003, 0.136970100000003, 0.915527680000001 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 72 coordinates: [ 0.848359899999997, 0.584472319999999, 0.636970100000003 ] mass: 132.905452 reduced_to: 72nac: born_effective_charge: - # 1 (Si) - [ 2.397421431666668, 0.000000000000000, 0.000804890000000 ] - [ -0.000000000000000, 2.279522691666667, -0.000000000000000 ] - [ -0.000804890000000, -0.000000000000000, 2.397421431666668 ] - # 2 (Si) - [ 2.397421431666668, 0.000000000000000, -0.000804890000000 ] - [ -0.000000000000000, 2.279522691666667, -0.000000000000000 ] - [ 0.000804890000000, -0.000000000000000, 2.397421431666668 ] - # 3 (Si) - [ 2.397421431666668, 0.000804890000000, -0.000000000000000 ] - [ -0.000804890000000, 2.397421431666668, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.279522691666667 ] - # 4 (Si) - [ 2.397421431666668, -0.000804890000000, -0.000000000000000 ] - [ 0.000804890000000, 2.397421431666668, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.279522691666667 ] - # 5 (Si) - [ 2.279522691666667, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.397421431666668, 0.000804890000000 ] - [ 0.000000000000000, -0.000804890000000, 2.397421431666668 ] - # 6 (Si) - [ 2.267636671666668, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.267636671666668, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.267636671666668 ] - # 7 (Si) - [ 2.267636671666668, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.267636671666668, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.267636671666668 ] - # 8 (Si) - [ 2.279522691666667, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.397421431666668, -0.000804890000000 ] - [ 0.000000000000000, 0.000804890000000, 2.397421431666668 ] - # 9 (Se) - [ -1.964902688333334, 0.430380650000000, -0.499830530000000 ] - [ 0.491611370000000, -1.827872988333334, 0.487503600000000 ] - [ -0.505522790000000, 0.462919020000000, -1.827797578333333 ] - # 10 (Se) - [ -1.827872988333334, -0.491611370000000, 0.487503600000000 ] - [ -0.430380650000000, -1.964902688333334, 0.499830530000000 ] - [ 0.462919020000000, 0.505522790000000, -1.827797578333333 ] - # 11 (Se) - [ -1.964902688333334, 0.499830530000000, 0.430380650000000 ] - [ 0.505522790000000, -1.827797578333334, -0.462919020000000 ] - [ 0.491611370000000, -0.487503600000000, -1.827872988333334 ] - # 12 (Se) - [ -1.964902688333334, -0.499830530000000, 0.430380650000000 ] - [ -0.505522790000000, -1.827797578333334, 0.462919020000000 ] - [ 0.491611370000000, 0.487503600000000, -1.827872988333334 ] - # 13 (Se) - [ -1.827797578333334, -0.462919020000000, 0.505522790000000 ] - [ -0.487503600000000, -1.827872988333334, 0.491611370000000 ] - [ 0.499830530000000, 0.430380650000000, -1.964902688333334 ] - # 14 (Se) - [ -1.827797578333334, -0.462919020000000, -0.505522790000000 ] - [ -0.487503600000000, -1.827872988333334, -0.491611370000000 ] - [ -0.499830530000000, -0.430380650000000, -1.964902688333334 ] - # 15 (Se) - [ -1.827872988333334, -0.487503600000000, -0.491611370000000 ] - [ -0.462919020000000, -1.827797578333334, -0.505522790000000 ] - [ -0.430380650000000, -0.499830530000000, -1.964902688333334 ] - # 16 (Se) - [ -1.827872988333334, 0.487503600000000, 0.491611370000000 ] - [ 0.462919020000000, -1.827797578333334, -0.505522790000000 ] - [ 0.430380650000000, -0.499830530000000, -1.964902688333334 ] - # 17 (Se) - [ -1.827872988333334, 0.487503600000000, -0.491611370000000 ] - [ 0.462919020000000, -1.827797578333334, 0.505522790000000 ] - [ -0.430380650000000, 0.499830530000000, -1.964902688333334 ] - # 18 (Se) - [ -1.815796028333334, -0.426825340000000, -0.442431310000000 ] - [ -0.442431310000000, -1.815796028333334, -0.426825340000000 ] - [ -0.426825340000000, -0.442431310000000, -1.815796028333334 ] - # 19 (Se) - [ -1.964902688333334, -0.430380650000000, 0.499830530000000 ] - [ -0.491611370000000, -1.827872988333334, 0.487503600000000 ] - [ 0.505522790000000, 0.462919020000000, -1.827797578333333 ] - # 20 (Se) - [ -1.827872988333334, 0.491611370000000, -0.487503600000000 ] - [ 0.430380650000000, -1.964902688333334, 0.499830530000000 ] - [ -0.462919020000000, 0.505522790000000, -1.827797578333333 ] - # 21 (Se) - [ -1.827797578333334, -0.505522790000000, -0.462919020000000 ] - [ -0.499830530000000, -1.964902688333334, -0.430380650000000 ] - [ -0.487503600000000, -0.491611370000000, -1.827872988333334 ] - # 22 (Se) - [ -1.964902688333334, -0.430380650000000, -0.499830530000000 ] - [ -0.491611370000000, -1.827872988333334, -0.487503600000000 ] - [ -0.505522790000000, -0.462919020000000, -1.827797578333333 ] - # 23 (Se) - [ -1.827797578333334, 0.505522790000000, 0.462919020000000 ] - [ 0.499830530000000, -1.964902688333334, -0.430380650000000 ] - [ 0.487503600000000, -0.491611370000000, -1.827872988333334 ] - # 24 (Se) - [ -1.827797578333334, 0.505522790000000, -0.462919020000000 ] - [ 0.499830530000000, -1.964902688333334, 0.430380650000000 ] - [ -0.487503600000000, 0.491611370000000, -1.827872988333334 ] - # 25 (Se) - [ -1.964902688333334, 0.430380650000000, 0.499830530000000 ] - [ 0.491611370000000, -1.827872988333334, -0.487503600000000 ] - [ 0.505522790000000, -0.462919020000000, -1.827797578333333 ] - # 26 (Se) - [ -1.827797578333334, 0.462919020000000, 0.505522790000000 ] - [ 0.487503600000000, -1.827872988333334, -0.491611370000000 ] - [ 0.499830530000000, -0.430380650000000, -1.964902688333334 ] - # 27 (Se) - [ -1.827797578333334, 0.462919020000000, -0.505522790000000 ] - [ 0.487503600000000, -1.827872988333334, 0.491611370000000 ] - [ -0.499830530000000, 0.430380650000000, -1.964902688333334 ] - # 28 (Se) - [ -1.964902688333334, -0.499830530000000, -0.430380650000000 ] - [ -0.505522790000000, -1.827797578333334, -0.462919020000000 ] - [ -0.491611370000000, -0.487503600000000, -1.827872988333334 ] - # 29 (Se) - [ -1.964902688333334, 0.499830530000000, -0.430380650000000 ] - [ 0.505522790000000, -1.827797578333334, 0.462919020000000 ] - [ -0.491611370000000, 0.487503600000000, -1.827872988333334 ] - # 30 (Se) - [ -1.827872988333334, 0.491611370000000, 0.487503600000000 ] - [ 0.430380650000000, -1.964902688333334, -0.499830530000000 ] - [ 0.462919020000000, -0.505522790000000, -1.827797578333333 ] - # 31 (Se) - [ -1.827872988333334, -0.491611370000000, -0.487503600000000 ] - [ -0.430380650000000, -1.964902688333334, -0.499830530000000 ] - [ -0.462919020000000, -0.505522790000000, -1.827797578333333 ] - # 32 (Se) - [ -1.827872988333334, -0.487503600000000, 0.491611370000000 ] - [ -0.462919020000000, -1.827797578333334, 0.505522790000000 ] - [ 0.430380650000000, 0.499830530000000, -1.964902688333334 ] - # 33 (Se) - [ -1.815796028333334, 0.442431310000000, -0.426825340000000 ] - [ 0.426825340000000, -1.815796028333334, 0.442431310000000 ] - [ -0.442431310000000, 0.426825340000000, -1.815796028333334 ] - # 34 (Se) - [ -1.815796028333334, -0.442431310000000, 0.426825340000000 ] - [ -0.426825340000000, -1.815796028333334, 0.442431310000000 ] - [ 0.442431310000000, 0.426825340000000, -1.815796028333334 ] - # 35 (Se) - [ -1.815796028333334, 0.442431310000000, 0.426825340000000 ] - [ 0.426825340000000, -1.815796028333334, -0.442431310000000 ] - [ 0.442431310000000, -0.426825340000000, -1.815796028333334 ] - # 36 (Se) - [ -1.815796028333334, -0.426825340000000, 0.442431310000000 ] - [ -0.442431310000000, -1.815796028333334, 0.426825340000000 ] - [ 0.426825340000000, 0.442431310000000, -1.815796028333334 ] - # 37 (Se) - [ -1.815796028333334, 0.426825340000000, 0.442431310000000 ] - [ 0.442431310000000, -1.815796028333334, -0.426825340000000 ] - [ 0.426825340000000, -0.442431310000000, -1.815796028333334 ] - # 38 (Se) - [ -1.815796028333334, 0.426825340000000, -0.442431310000000 ] - [ 0.442431310000000, -1.815796028333334, 0.426825340000000 ] - [ -0.426825340000000, 0.442431310000000, -1.815796028333334 ] - # 39 (Se) - [ -1.815796028333334, -0.442431310000000, -0.426825340000000 ] - [ -0.426825340000000, -1.815796028333334, -0.442431310000000 ] - [ -0.442431310000000, -0.426825340000000, -1.815796028333334 ] - # 40 (Se) - [ -1.827797578333334, -0.505522790000000, 0.462919020000000 ] - [ -0.499830530000000, -1.964902688333334, 0.430380650000000 ] - [ 0.487503600000000, 0.491611370000000, -1.827872988333334 ] - # 41 (Cs) - [ 1.277174581666667, 0.062486540000000, 0.203753680000000 ] - [ 0.203753680000000, 1.277174581666667, 0.062486540000000 ] - [ 0.062486540000000, 0.203753680000000, 1.277174581666667 ] - # 42 (Cs) - [ 1.277174581666667, -0.203753680000000, 0.062486540000000 ] - [ -0.062486540000000, 1.277174581666667, -0.203753680000000 ] - [ 0.203753680000000, -0.062486540000000, 1.277174581666667 ] - # 43 (Cs) - [ 1.277174581666667, -0.203753680000000, -0.062486540000000 ] - [ -0.062486540000000, 1.277174581666667, 0.203753680000000 ] - [ -0.203753680000000, 0.062486540000000, 1.277174581666667 ] - # 44 (Cs) - [ 1.277174581666667, 0.203753680000000, -0.062486540000000 ] - [ 0.062486540000000, 1.277174581666667, -0.203753680000000 ] - [ -0.203753680000000, -0.062486540000000, 1.277174581666667 ] - # 45 (Cs) - [ 1.277174581666667, -0.062486540000000, -0.203753680000000 ] - [ -0.203753680000000, 1.277174581666667, 0.062486540000000 ] - [ -0.062486540000000, 0.203753680000000, 1.277174581666667 ] - # 46 (Cs) - [ 1.277174581666667, 0.062486540000000, -0.203753680000000 ] - [ 0.203753680000000, 1.277174581666667, -0.062486540000000 ] - [ -0.062486540000000, -0.203753680000000, 1.277174581666667 ] - # 47 (Cs) - [ 1.277174581666667, -0.062486540000000, 0.203753680000000 ] - [ -0.203753680000000, 1.277174581666667, -0.062486540000000 ] - [ 0.062486540000000, -0.203753680000000, 1.277174581666667 ] - # 48 (Cs) - [ 1.277174581666667, 0.203753680000000, 0.062486540000000 ] - [ 0.062486540000000, 1.277174581666667, 0.203753680000000 ] - [ 0.203753680000000, 0.062486540000000, 1.277174581666667 ] - # 49 (Cs) - [ 1.314521021666667, -0.198260590000000, 0.077662320000000 ] - [ -0.083485010000000, 1.212066141666667, -0.059890850000000 ] - [ 0.232214380000000, -0.218835320000000, 1.297106981666666 ] - # 50 (Cs) - [ 1.314521021666667, 0.198260590000000, -0.077662320000000 ] - [ 0.083485010000000, 1.212066141666667, -0.059890850000000 ] - [ -0.232214380000000, -0.218835320000000, 1.297106981666666 ] - # 51 (Cs) - [ 1.212066141666667, -0.059890850000000, -0.083485010000000 ] - [ -0.218835320000000, 1.297106981666666, 0.232214380000000 ] - [ -0.198260590000000, 0.077662320000000, 1.314521021666667 ] - # 52 (Cs) - [ 1.212066141666667, 0.059890850000000, -0.083485010000000 ] - [ 0.218835320000000, 1.297106981666666, -0.232214380000000 ] - [ -0.198260590000000, -0.077662320000000, 1.314521021666667 ] - # 53 (Cs) - [ 1.297106981666666, 0.232214380000000, -0.218835320000000 ] - [ 0.077662320000000, 1.314521021666667, -0.198260590000000 ] - [ -0.059890850000000, -0.083485010000000, 1.212066141666667 ] - # 54 (Cs) - [ 1.297106981666666, 0.232214380000000, 0.218835320000000 ] - [ 0.077662320000000, 1.314521021666667, 0.198260590000000 ] - [ 0.059890850000000, 0.083485010000000, 1.212066141666667 ] - # 55 (Cs) - [ 1.314521021666667, 0.077662320000000, 0.198260590000000 ] - [ 0.232214380000000, 1.297106981666666, 0.218835320000000 ] - [ 0.083485010000000, 0.059890850000000, 1.212066141666667 ] - # 56 (Cs) - [ 1.314521021666667, -0.077662320000000, -0.198260590000000 ] - [ -0.232214380000000, 1.297106981666666, 0.218835320000000 ] - [ -0.083485010000000, 0.059890850000000, 1.212066141666667 ] - # 57 (Cs) - [ 1.314521021666667, -0.077662320000000, 0.198260590000000 ] - [ -0.232214380000000, 1.297106981666666, -0.218835320000000 ] - [ 0.083485010000000, -0.059890850000000, 1.212066141666667 ] - # 58 (Cs) - [ 1.297106981666666, 0.218835320000000, -0.232214380000000 ] - [ 0.059890850000000, 1.212066141666667, -0.083485010000000 ] - [ -0.077662320000000, -0.198260590000000, 1.314521021666667 ] - # 59 (Cs) - [ 1.212066141666667, 0.083485010000000, -0.059890850000000 ] - [ 0.198260590000000, 1.314521021666667, -0.077662320000000 ] - [ -0.218835320000000, -0.232214380000000, 1.297106981666666 ] - # 60 (Cs) - [ 1.212066141666667, -0.083485010000000, 0.059890850000000 ] - [ -0.198260590000000, 1.314521021666667, -0.077662320000000 ] - [ 0.218835320000000, -0.232214380000000, 1.297106981666666 ] - # 61 (Cs) - [ 1.297106981666666, 0.218835320000000, 0.232214380000000 ] - [ 0.059890850000000, 1.212066141666667, 0.083485010000000 ] - [ 0.077662320000000, 0.198260590000000, 1.314521021666667 ] - # 62 (Cs) - [ 1.212066141666667, 0.083485010000000, 0.059890850000000 ] - [ 0.198260590000000, 1.314521021666667, 0.077662320000000 ] - [ 0.218835320000000, 0.232214380000000, 1.297106981666666 ] - # 63 (Cs) - [ 1.297106981666666, -0.218835320000000, -0.232214380000000 ] - [ -0.059890850000000, 1.212066141666667, 0.083485010000000 ] - [ -0.077662320000000, 0.198260590000000, 1.314521021666667 ] - # 64 (Cs) - [ 1.297106981666666, -0.218835320000000, 0.232214380000000 ] - [ -0.059890850000000, 1.212066141666667, -0.083485010000000 ] - [ 0.077662320000000, -0.198260590000000, 1.314521021666667 ] - # 65 (Cs) - [ 1.212066141666667, -0.083485010000000, -0.059890850000000 ] - [ -0.198260590000000, 1.314521021666667, 0.077662320000000 ] - [ -0.218835320000000, 0.232214380000000, 1.297106981666666 ] - # 66 (Cs) - [ 1.297106981666666, -0.232214380000000, -0.218835320000000 ] - [ -0.077662320000000, 1.314521021666667, 0.198260590000000 ] - [ -0.059890850000000, 0.083485010000000, 1.212066141666667 ] - # 67 (Cs) - [ 1.297106981666666, -0.232214380000000, 0.218835320000000 ] - [ -0.077662320000000, 1.314521021666667, -0.198260590000000 ] - [ 0.059890850000000, -0.083485010000000, 1.212066141666667 ] - # 68 (Cs) - [ 1.212066141666667, 0.059890850000000, 0.083485010000000 ] - [ 0.218835320000000, 1.297106981666666, 0.232214380000000 ] - [ 0.198260590000000, 0.077662320000000, 1.314521021666667 ] - # 69 (Cs) - [ 1.212066141666667, -0.059890850000000, 0.083485010000000 ] - [ -0.218835320000000, 1.297106981666666, -0.232214380000000 ] - [ 0.198260590000000, -0.077662320000000, 1.314521021666667 ] - # 70 (Cs) - [ 1.314521021666667, -0.198260590000000, -0.077662320000000 ] - [ -0.083485010000000, 1.212066141666667, 0.059890850000000 ] - [ -0.232214380000000, 0.218835320000000, 1.297106981666666 ] - # 71 (Cs) - [ 1.314521021666667, 0.198260590000000, 0.077662320000000 ] - [ 0.083485010000000, 1.212066141666667, 0.059890850000000 ] - [ 0.232214380000000, 0.218835320000000, 1.297106981666666 ] - # 72 (Cs) - [ 1.314521021666667, 0.077662320000000, -0.198260590000000 ] - [ 0.232214380000000, 1.297106981666666, -0.218835320000000 ] - [ -0.083485010000000, -0.059890850000000, 1.212066141666667 ] dielectric_constant: - [ 4.130407820000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.130407820000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.130407820000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0061690568180681, -0.0200165547498049, 0.0214774363908617 ] - [ -0.0012375060745255, -0.0163293916018058, 0.0251360209386925 ] - [ -0.0291731403028817, -0.0058950795251997, -0.0037650925964644 ] - [ 0.0180461115715433, 0.0167733717038855, 0.0171170049608774 ] - [ -0.0008206091859937, 0.0080040592001167, 0.0289008933579031 ] - [ -0.0073013351111765, 0.0184724824729480, -0.0224823908177252 ] - [ -0.0252503818010975, 0.0001162407753755, -0.0161989106726638 ] - [ -0.0299129039211331, -0.0022348618321708, -0.0004728335818946 ] - [ 0.0293597025538428, 0.0054809307347240, -0.0028226342715691 ] - [ -0.0116953835673095, 0.0240339745238325, -0.0136229979006559 ] - [ 0.0054594705278825, 0.0111285172022833, -0.0273194122636939 ] - [ -0.0058677617939714, -0.0238774660853572, -0.0171882513616664 ] - [ 0.0099526291919725, -0.0231810523685546, 0.0162352697314650 ] - [ 0.0184610579117766, -0.0215856418455040, -0.0096565732480864 ] - [ 0.0288634714526043, -0.0037619820505788, -0.0072627478791308 ] - [ 0.0104192226732084, -0.0067553490679539, -0.0273094316648332 ] - [ -0.0278718320881394, 0.0110976927690219, -0.0000468108423857 ] - [ -0.0122207917503485, -0.0173237562087687, 0.0212259209414754 ] - [ -0.0256657605210478, -0.0148477849514592, 0.0045620191704383 ] - [ -0.0180789107467937, 0.0233665983212225, -0.0052110525908024 ] - [ 0.0167470226727333, 0.0064649426227700, -0.0240362590367813 ] - [ 0.0042567017061863, 0.0266333726583981, -0.0131355986320930 ] - [ -0.0295725794164498, 0.0041014314124831, 0.0029395249661242 ] - [ 0.0200086150024394, -0.0047331849563383, -0.0218461045921979 ] - [ -0.0244536492047771, -0.0010794150717691, 0.0173451406357095 ] - [ 0.0249326061874481, 0.0104544374144308, -0.0130026876856047 ] - [ 0.0009697225413893, 0.0231120217383187, 0.0191022011653161 ] - [ 0.0269411294414788, 0.0108650396390750, -0.0074917593433595 ] - [ 0.0240185280521684, -0.0178751128833926, 0.0018949009507540 ] - [ 0.0286993550098663, 0.0036572235213568, 0.0079354734031749 ] - [ -0.0068586765843830, -0.0290825952416263, -0.0026760436324115 ] - [ 0.0084516100190226, 0.0283222776816069, 0.0051399294754218 ] - [ -0.0217731976759579, -0.0162468732536411, -0.0127266245502798 ] - [ 0.0133016996238080, 0.0145118885657730, -0.0226377975380242 ] - [ -0.0146522687937384, -0.0233263502576700, 0.0118824409467306 ] - [ -0.0271469734922772, -0.0119140651544005, -0.0045931341920633 ] - [ -0.0193177800857076, 0.0053409841486612, -0.0223225729001831 ] - [ -0.0230847178926023, 0.0178409590913993, 0.0069854118359609 ] - [ -0.0100874784289816, 0.0233134082767409, -0.0159601934031771 ] - [ 0.0230969375424967, 0.0077344771704893, -0.0175131190556448 ] - [ 0.0219494296585968, 0.0131159155864054, -0.0156906117150543 ] - [ -0.0003282959433650, -0.0295899387961972, -0.0049323162723893 ] - [ -0.0180485566261643, 0.0227469986877163, 0.0075381466165877 ] - [ 0.0051609316406325, -0.0035330045103807, -0.0293408020294325 ] - [ -0.0297440850449605, -0.0023971016004696, -0.0030892246203831 ] - [ 0.0041868980495083, -0.0279335002356992, -0.0101088797255294 ] - [ -0.0127328264228838, -0.0237423386856550, -0.0131975939102687 ] - [ -0.0167891310151686, -0.0021963245806977, 0.0247649195050524 ] - [ -0.0194656001513960, -0.0151577333924677, -0.0170684952221583 ] - [ 0.0148474865361258, -0.0116577631552659, -0.0233162754696218 ] - [ 0.0208983102798938, 0.0160764935468526, -0.0143110790188334 ] - [ -0.0061933315369772, 0.0293465273173601, -0.0006511366097237 ] - [ -0.0062110170226374, 0.0070026638422563, -0.0285023852801281 ] - [ -0.0161686629499624, -0.0080192891437716, -0.0239638340012424 ] - [ -0.0120664678097400, 0.0204995903949633, -0.0182802392827675 ] - [ -0.0078586725288742, -0.0164035712060729, -0.0238571607231710 ] - [ 0.0013934865404352, 0.0289894843965194, -0.0075939442772240 ] - [ 0.0022354963963562, 0.0299087169379162, 0.0006864451831591 ] - [ 0.0028056054775616, -0.0234036041251257, 0.0185580142218578 ] - [ 0.0181747803355380, 0.0016890387277388, 0.0238080765273287 ] - [ -0.0118814784123937, -0.0126244719493655, -0.0244837329411898 ] - [ -0.0196684001890943, 0.0154711187290841, -0.0165468582900869 ] - [ 0.0162157513699860, 0.0173691117585538, 0.0183129288816853 ] - [ -0.0009660509864224, -0.0029915953823248, -0.0298348303591639 ] - [ -0.0127626472121391, 0.0008416131266974, -0.0271368112254083 ] - [ -0.0295123031070673, -0.0040312447830759, 0.0035739377184708 ] - [ 0.0294086464823282, 0.0057375996377512, -0.0014870986767271 ] - [ -0.0086128750442296, -0.0128950923289162, 0.0256814130705694 ] - [ -0.0000034048226694, -0.0271837534396910, 0.0126902930359101 ] - [ -0.0066495140239469, 0.0112801381179773, 0.0269915254716122 ] - [ 0.0108762455285227, 0.0071906353540904, 0.0270185500426613 ] - [ 0.0213482864844886, 0.0201964765058520, -0.0060293449830614 ] - # 2 - [ -0.0012377521708028, -0.0299744018928961, 0.0000565749663624 ] - [ -0.0009272173180030, 0.0241500651400008, 0.0177739872223121 ] - [ 0.0019463035463066, -0.0078255978227122, -0.0288958806964383 ] - [ -0.0285174520573865, -0.0049350704294756, -0.0078993675703044 ] - [ 0.0140143035047847, 0.0161101390648086, -0.0210727956519373 ] - [ 0.0007797947976351, -0.0297182294575348, -0.0040272519145057 ] - [ -0.0020614913197624, 0.0206628822016103, -0.0216516870626961 ] - [ -0.0207911145059063, -0.0097232004444249, 0.0193180985275422 ] - [ -0.0131705116565992, 0.0146422403958109, 0.0226305638218465 ] - [ 0.0211252882349319, 0.0192120662425333, 0.0091988427361034 ] - [ 0.0224461319798155, 0.0119840282427769, -0.0158919547640002 ] - [ -0.0241483063592462, 0.0061826719372466, -0.0166923296066299 ] - [ 0.0075517221442300, 0.0053278562025930, 0.0285409432384572 ] - [ 0.0294433088173191, 0.0045782919217260, -0.0034829310885287 ] - [ -0.0013744361336047, 0.0159595600719992, 0.0253653970523406 ] - [ -0.0122004919594530, 0.0229677412278775, 0.0149542923214901 ] - [ -0.0289170790930941, 0.0075616816965722, -0.0025736174236793 ] - [ 0.0007028004576219, 0.0296005844759088, 0.0048281953358737 ] - [ -0.0104818117639283, -0.0006553114631878, 0.0281016403263544 ] - [ 0.0131322480003919, 0.0035867707737100, -0.0267334834593822 ] - [ 0.0191838988327265, -0.0201694100617621, 0.0111880705814811 ] - [ 0.0031511220775208, 0.0280825961192106, -0.0100716545243499 ] - [ -0.0060974976646662, 0.0072487174101838, 0.0284653582119862 ] - [ 0.0052254933762778, 0.0247920243567498, -0.0160639268944054 ] - [ 0.0180920306832210, 0.0102206345690372, 0.0216383237512427 ] - [ 0.0077265931291860, 0.0199932534598264, -0.0209897492769007 ] - [ 0.0026644338105997, 0.0128421794858256, -0.0269810900173209 ] - [ 0.0031103542817131, -0.0094417877221179, -0.0283050939029125 ] - [ -0.0075848811402410, 0.0018406885450801, 0.0289669025573745 ] - [ 0.0112977637637553, 0.0178432225120420, 0.0213068051177115 ] - [ 0.0040269570674970, -0.0264333319026158, -0.0136037708486541 ] - [ -0.0137873311314160, -0.0046871148796271, 0.0262286189948664 ] - [ 0.0082792935056058, -0.0234454285883987, -0.0167858624250983 ] - [ -0.0185891964353471, 0.0235439503204945, 0.0003523906839885 ] - [ -0.0022782279099096, 0.0062899352678623, 0.0292445959438083 ] - [ -0.0265361479016915, 0.0132120379717554, -0.0046124729996442 ] - [ -0.0047051483243384, 0.0077630196026674, 0.0285936549936271 ] - [ -0.0290790176978575, 0.0002303158976532, 0.0073727663949821 ] - [ -0.0109604843230599, -0.0054207489687591, 0.0273949496079415 ] - [ -0.0163962306329402, -0.0249112563881221, 0.0032546775872086 ] - [ -0.0276111910562613, -0.0116531863971498, -0.0013510644869585 ] - [ -0.0231508435057934, -0.0079557039356888, -0.0173420073768272 ] - [ 0.0103116855658996, 0.0238968824962612, 0.0149200585705922 ] - [ 0.0157802150576581, 0.0222599524436398, -0.0124691350919362 ] - [ -0.0081574131494673, 0.0044990295747007, 0.0285169308235453 ] - [ 0.0166367164045212, 0.0242672385866623, -0.0058583955699100 ] - [ -0.0031343173553129, 0.0260770717807952, -0.0144969783767321 ] - [ -0.0036495955861761, -0.0275636221398027, 0.0112661966338043 ] - [ 0.0222231855151744, 0.0100283915494479, 0.0174803143132240 ] - [ -0.0211845578631892, -0.0206764186460661, -0.0048682871848118 ] - [ -0.0063344972884746, -0.0292559020646120, 0.0019915668424989 ] - [ 0.0230451541780067, 0.0159563872247065, -0.0106917994578614 ] - [ -0.0191831810957832, -0.0090525585155671, 0.0212145409417366 ] - [ 0.0020677696203405, -0.0213787670830674, -0.0209445135251491 ] - [ -0.0175975942124184, -0.0223925993365098, 0.0094284767003794 ] - 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