# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a29e2e6-3e25-4b89-9ee0-83d3d5ec79a6/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 Si19Te8 / R3c (161) / materials id 31135](https://mdr.nims.go.jp/datasets/f2f63226-1b0e-4949-ba72-d5f39d6542b2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R3c" number: 161 Hall_symbol: "R 3 -2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.354655696666673, 4.246212443333329, 6.080634306666661 ] # a - [ -7.354655693333325, 4.246212443333329, 6.080634306666661 ] # b - [ -0.000000003333326, -8.492424886666671, 6.080634306666661 ] # c points: - symbol: Si # 1 coordinates: [ 0.616721580000000, 0.533093430000000, 0.167437240000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.167437240000000, 0.616721590000000, 0.533093420000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.533093420000000, 0.167437250000000, 0.616721580000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.116721580000000, 0.667437240000003, 0.033093420000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.857716070000000, 0.857716080000002, 0.857716070000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.357716070000000, 0.357716080000000, 0.357716070000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.033093420000000, 0.116721590000003, 0.667437230000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.667437230000000, 0.033093430000003, 0.116721580000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.418591190000000, 0.425387950000003, 0.149634910000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.149634910000000, 0.418591200000003, 0.425387940000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.425387940000000, 0.149634920000003, 0.418591190000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.918591190000000, 0.649634920000001, 0.925387940000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.925387940000000, 0.918591200000001, 0.649634910000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.649634910000000, 0.925387950000002, 0.918591190000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.388350290000000, 0.502213600000001, 0.817493470000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.817493470000000, 0.388350280000001, 0.502213610000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.502213610000000, 0.817493460000001, 0.388350290000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.888350290000000, 0.317493450000000, 0.002213610000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.503534060000000, 0.992788280000001, 0.758466270000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.992788290000000, 0.758466260000001, 0.503534060000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.758466270000000, 0.503534050000001, 0.992788290000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.492788290000000, 0.003534050000003, 0.258466270000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.003534060000000, 0.258466260000003, 0.492788290000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.258466270000000, 0.492788280000003, 0.003534060000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.174377830000000, 0.165363850000000, 0.831566990000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.165363850000000, 0.831566990000000, 0.174377830000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.831566990000000, 0.174377830000000, 0.165363850000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.665363840000000, 0.674377830000001, 0.331566980000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.674377830000000, 0.331566980000001, 0.665363840000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.331566980000000, 0.665363840000001, 0.674377830000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.320374830000000, 0.980806490000000, 0.113945810000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.980806480000000, 0.113945820000000, 0.320374830000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.113945810000000, 0.320374840000000, 0.980806480000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.480806480000000, 0.820374850000001, 0.613945810000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.820374840000000, 0.613945820000001, 0.480806480000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.613945810000000, 0.480806490000001, 0.820374840000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.317493460000000, 0.002213600000000, 0.888350290000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.002213610000000, 0.888350280000000, 0.317493460000000 ] mass: 28.085500 - symbol: Te # 39 coordinates: [ 0.316046430000000, 0.308973430000000, 0.680632890000000 ] mass: 127.600000 - symbol: Te # 40 coordinates: [ 0.680632890000000, 0.316046430000000, 0.308973430000000 ] mass: 127.600000 - symbol: Te # 41 coordinates: [ 0.308973430000000, 0.680632890000000, 0.316046430000000 ] mass: 127.600000 - symbol: Te # 42 coordinates: [ 0.816046430000000, 0.180632890000001, 0.808973440000000 ] mass: 127.600000 - symbol: Te # 43 coordinates: [ 0.808973440000000, 0.816046430000001, 0.180632890000000 ] mass: 127.600000 - symbol: Te # 44 coordinates: [ 0.180632890000000, 0.808973440000001, 0.816046430000000 ] mass: 127.600000 - symbol: Te # 45 coordinates: [ 0.245298870000000, 0.002486270000003, 0.510432890000000 ] mass: 127.600000 - symbol: Te # 46 coordinates: [ 0.510432890000000, 0.245298870000003, 0.002486270000000 ] mass: 127.600000 - symbol: Te # 47 coordinates: [ 0.002486270000000, 0.510432890000003, 0.245298870000000 ] mass: 127.600000 - symbol: Te # 48 coordinates: [ 0.745298870000000, 0.010432900000000, 0.502486270000000 ] mass: 127.600000 - symbol: Te # 49 coordinates: [ 0.502486270000000, 0.745298880000000, 0.010432890000000 ] mass: 127.600000 - symbol: Te # 50 coordinates: [ 0.010432890000000, 0.502486280000000, 0.745298870000000 ] mass: 127.600000 - symbol: Te # 51 coordinates: [ 0.689085700000000, 0.689085710000001, 0.689085700000000 ] mass: 127.600000 - symbol: Te # 52 coordinates: [ 0.189085700000000, 0.189085710000003, 0.189085700000000 ] mass: 127.600000 - symbol: Te # 53 coordinates: [ 0.501309410000000, 0.501309420000000, 0.501309410000000 ] mass: 127.600000 - symbol: Te # 54 coordinates: [ 0.001309410000000, 0.001309420000002, 0.001309410000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.067984147828962, 0.039250666041222, 0.054818842331609 ] # a* - [ -0.067984147828962, 0.039250666094591, 0.054818842331609 ] # b* - [ 0.000000000000000, -0.078501332135813, 0.054818842331609 ] # c*unit_cell: lattice: - [ 14.709311390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.354655690000000, 12.738637330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.241902920000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.510970830000000, 0.938313510000000, 0.105750750000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.061686490000000, 0.572657330000000, 0.105750750000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.427342670000000, 0.489029170000000, 0.105750750000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.177637500000000, 0.905990660000000, 0.939084080000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524382740000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.024382740000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.094009340000000, 0.271646850000000, 0.939084080000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.728353150000000, 0.822362500000000, 0.939084080000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.420719840000000, 0.848236440000000, 0.997871350000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.151763560000000, 0.572483410000000, 0.997871350000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.427516590000000, 0.579280160000000, 0.997871350000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.420719840000000, 0.572483410000000, 0.497871350000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.427516590000000, 0.848236440000000, 0.497871350000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.151763560000000, 0.579280160000000, 0.497871350000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.152331170000000, 0.418525650000000, 0.236019120000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.581474350000000, 0.733805510000000, 0.236019120000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.266194490000000, 0.847668830000000, 0.236019120000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.818997840000000, 0.067138840000000, 0.069352450000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.085271190000000, 0.659796600000000, 0.418262870000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.574525420000000, 0.914728810000000, 0.418262870000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.340203400000000, 0.425474580000000, 0.418262870000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.574525420000000, 0.659796600000000, 0.918262870000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.085271190000000, 0.425474580000000, 0.918262870000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.340203400000000, 0.914728810000000, 0.918262870000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.117274940000000, 0.225535900000000, 0.057102890000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.108260960000000, 0.882725060000000, 0.057102890000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.774464100000000, 0.891739040000000, 0.057102890000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.441594290000000, 0.892202570000000, 0.223769550000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.450608280000000, 0.558405710000000, 0.223769550000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.107797430000000, 0.549391720000000, 0.223769550000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.181999120000000, 0.024429900000000, 0.138375710000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.842430770000000, 0.818000880000000, 0.138375710000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.975570100000000, 0.157569230000000, 0.138375710000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.175764100000000, 0.691096570000000, 0.305042380000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.515332460000000, 0.824235900000000, 0.305042380000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.308903430000000, 0.484667540000000, 0.305042380000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.248141010000000, 0.181002160000000, 0.069352450000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.932861160000000, 0.751858990000000, 0.069352450000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.177637500000000, 0.271646850000000, 0.439084080000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 40 coordinates: [ 0.728353150000000, 0.905990660000000, 0.439084080000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 41 coordinates: [ 0.094009340000000, 0.822362500000000, 0.439084080000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 42 coordinates: [ 0.844304170000000, 0.239324000000000, 0.272417420000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.857716070000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357716070000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 45 coordinates: [ 0.760676000000000, 0.604980180000000, 0.272417420000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 46 coordinates: [ 0.395019820000000, 0.155695830000000, 0.272417420000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 47 coordinates: [ 0.087386510000000, 0.181569770000000, 0.331204680000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 48 coordinates: [ 0.818430230000000, 0.905816750000000, 0.331204680000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 49 coordinates: [ 0.094183250000000, 0.912613490000000, 0.331204680000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 50 coordinates: [ 0.087386510000000, 0.905816750000000, 0.831204680000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 51 coordinates: [ 0.094183250000000, 0.181569770000000, 0.831204680000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 52 coordinates: [ 0.818430230000000, 0.912613490000000, 0.831204680000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 53 coordinates: [ 0.818997840000000, 0.751858990000000, 0.569352450000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 54 coordinates: [ 0.248141010000000, 0.067138840000000, 0.569352450000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 55 coordinates: [ 0.932861160000000, 0.181002160000000, 0.569352450000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 56 coordinates: [ 0.485664500000000, 0.400472180000000, 0.402685790000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 57 coordinates: [ 0.751937850000000, 0.993129940000000, 0.751596200000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 58 coordinates: [ 0.241192080000000, 0.248062150000000, 0.751596200000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 59 coordinates: [ 0.006870060000000, 0.758807920000000, 0.751596200000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 60 coordinates: [ 0.241192080000000, 0.993129940000000, 0.251596200000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 61 coordinates: [ 0.751937850000000, 0.758807920000000, 0.251596200000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 62 coordinates: [ 0.006870060000000, 0.248062150000000, 0.251596200000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 63 coordinates: [ 0.783941610000000, 0.558869230000000, 0.390436220000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 64 coordinates: [ 0.774927620000000, 0.216058390000000, 0.390436220000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 65 coordinates: [ 0.441130770000000, 0.225072380000000, 0.390436220000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 66 coordinates: [ 0.108260960000000, 0.225535900000000, 0.557102890000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 67 coordinates: [ 0.117274940000000, 0.891739040000000, 0.557102890000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 68 coordinates: [ 0.774464100000000, 0.882725060000000, 0.557102890000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 69 coordinates: [ 0.848665790000000, 0.357763230000000, 0.471709050000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 70 coordinates: [ 0.509097440000000, 0.151334210000000, 0.471709050000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 71 coordinates: [ 0.642236770000000, 0.490902560000000, 0.471709050000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 72 coordinates: [ 0.842430770000000, 0.024429900000000, 0.638375710000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 73 coordinates: [ 0.181999120000000, 0.157569230000000, 0.638375710000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 74 coordinates: [ 0.975570100000000, 0.818000880000000, 0.638375710000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 75 coordinates: [ 0.914807680000000, 0.514335500000000, 0.402685790000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 76 coordinates: [ 0.599527820000000, 0.085192320000000, 0.402685790000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 77 coordinates: [ 0.844304170000000, 0.604980180000000, 0.772417420000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 78 coordinates: [ 0.395019820000000, 0.239324000000000, 0.772417420000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 79 coordinates: [ 0.760676000000000, 0.155695830000000, 0.772417420000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 80 coordinates: [ 0.510970830000000, 0.572657330000000, 0.605750750000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 81 coordinates: [ 0.666666670000000, 0.333333330000000, 0.191049410000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 82 coordinates: [ 0.666666670000000, 0.333333330000000, 0.691049410000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 83 coordinates: [ 0.427342670000000, 0.938313510000000, 0.605750750000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 84 coordinates: [ 0.061686490000000, 0.489029170000000, 0.605750750000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 85 coordinates: [ 0.754053180000000, 0.514903110000000, 0.664538010000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 86 coordinates: [ 0.485096890000000, 0.239150080000000, 0.664538010000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 87 coordinates: [ 0.760849920000000, 0.245946820000000, 0.664538010000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 88 coordinates: [ 0.754053180000000, 0.239150080000000, 0.164538010000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 89 coordinates: [ 0.760849920000000, 0.514903110000000, 0.164538010000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 90 coordinates: [ 0.485096890000000, 0.245946820000000, 0.164538010000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 91 coordinates: [ 0.485664500000000, 0.085192320000000, 0.902685790000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 92 coordinates: [ 0.914807680000000, 0.400472180000000, 0.902685790000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 93 coordinates: [ 0.599527820000000, 0.514335500000000, 0.902685790000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 94 coordinates: [ 0.152331170000000, 0.733805510000000, 0.736019120000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 95 coordinates: [ 0.418604520000000, 0.326463270000000, 0.084929530000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 96 coordinates: [ 0.907858750000000, 0.581395480000000, 0.084929530000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 97 coordinates: [ 0.673536730000000, 0.092141250000000, 0.084929530000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 98 coordinates: [ 0.907858750000000, 0.326463270000000, 0.584929530000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 99 coordinates: [ 0.418604520000000, 0.092141250000000, 0.584929530000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 100 coordinates: [ 0.673536730000000, 0.581395480000000, 0.584929530000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 101 coordinates: [ 0.450608280000000, 0.892202570000000, 0.723769550000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 102 coordinates: [ 0.441594290000000, 0.549391720000000, 0.723769550000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 103 coordinates: [ 0.107797430000000, 0.558405710000000, 0.723769550000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 104 coordinates: [ 0.774927620000000, 0.558869230000000, 0.890436220000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 105 coordinates: [ 0.783941610000000, 0.225072380000000, 0.890436220000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 106 coordinates: [ 0.441130770000000, 0.216058390000000, 0.890436220000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 107 coordinates: [ 0.515332460000000, 0.691096570000000, 0.805042380000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 108 coordinates: [ 0.175764100000000, 0.484667540000000, 0.805042380000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 109 coordinates: [ 0.308903430000000, 0.824235900000000, 0.805042380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 110 coordinates: [ 0.509097440000000, 0.357763230000000, 0.971709050000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 111 coordinates: [ 0.848665790000000, 0.490902560000000, 0.971709050000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 112 coordinates: [ 0.642236770000000, 0.151334210000000, 0.971709050000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 113 coordinates: [ 0.581474350000000, 0.847668830000000, 0.736019120000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 114 coordinates: [ 0.266194490000000, 0.418525650000000, 0.736019120000000 ] mass: 28.085500 reduced_to: 38 - symbol: Te # 115 coordinates: [ 0.214162180000000, 0.421251360000000, 0.101884250000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 116 coordinates: [ 0.578748640000000, 0.792910820000000, 0.101884250000000 ] mass: 127.600000 reduced_to: 116 - symbol: Te # 117 coordinates: [ 0.207089180000000, 0.785837820000000, 0.101884250000000 ] mass: 127.600000 reduced_to: 117 - symbol: Te # 118 coordinates: [ 0.547495510000000, 0.459577480000000, 0.268550920000000 ] mass: 127.600000 reduced_to: 118 - symbol: Te # 119 coordinates: [ 0.540422520000000, 0.087918030000000, 0.268550920000000 ] mass: 127.600000 reduced_to: 119 - symbol: Te # 120 coordinates: [ 0.912081970000000, 0.452504490000000, 0.268550920000000 ] mass: 127.600000 reduced_to: 120 - symbol: Te # 121 coordinates: [ 0.325892860000000, 0.408973120000000, 0.919406010000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 122 coordinates: [ 0.591026880000000, 0.916919740000000, 0.919406010000000 ] mass: 127.600000 reduced_to: 122 - symbol: Te # 123 coordinates: [ 0.083080260000000, 0.674107140000000, 0.919406010000000 ] mass: 127.600000 reduced_to: 123 - symbol: Te # 124 coordinates: [ 0.659226190000000, 0.583586410000000, 0.086072680000000 ] mass: 127.600000 reduced_to: 124 - symbol: Te # 125 coordinates: [ 0.416413590000000, 0.075639790000000, 0.086072680000000 ] mass: 127.600000 reduced_to: 125 - symbol: Te # 126 coordinates: [ 0.924360210000000, 0.340773810000000, 0.086072680000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 127 coordinates: [ 0.333333330000000, 0.666666670000000, 0.355752370000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 128 coordinates: [ 0.333333330000000, 0.666666670000000, 0.855752370000000 ] mass: 127.600000 reduced_to: 128 - symbol: Te # 129 coordinates: [ 0.333333330000000, 0.666666670000000, 0.167976080000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 130 coordinates: [ 0.333333330000000, 0.666666670000000, 0.667976080000000 ] mass: 127.600000 reduced_to: 130 - symbol: Te # 131 coordinates: [ 0.880828840000000, 0.754584690000000, 0.435217580000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 132 coordinates: [ 0.245415310000000, 0.126244150000000, 0.435217580000000 ] mass: 127.600000 reduced_to: 116 - symbol: Te # 133 coordinates: [ 0.873755850000000, 0.119171160000000, 0.435217580000000 ] mass: 127.600000 reduced_to: 117 - symbol: Te # 134 coordinates: [ 0.214162180000000, 0.792910820000000, 0.601884250000000 ] mass: 127.600000 reduced_to: 118 - symbol: Te # 135 coordinates: [ 0.207089180000000, 0.421251360000000, 0.601884250000000 ] mass: 127.600000 reduced_to: 119 - symbol: Te # 136 coordinates: [ 0.578748640000000, 0.785837820000000, 0.601884250000000 ] mass: 127.600000 reduced_to: 120 - symbol: Te # 137 coordinates: [ 0.992559530000000, 0.742306450000000, 0.252739350000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 138 coordinates: [ 0.257693550000000, 0.250253070000000, 0.252739350000000 ] mass: 127.600000 reduced_to: 122 - symbol: Te # 139 coordinates: [ 0.749746930000000, 0.007440470000000, 0.252739350000000 ] mass: 127.600000 reduced_to: 123 - symbol: Te # 140 coordinates: [ 0.325892860000000, 0.916919740000000, 0.419406010000000 ] mass: 127.600000 reduced_to: 124 - symbol: Te # 141 coordinates: [ 0.083080260000000, 0.408973120000000, 0.419406010000000 ] mass: 127.600000 reduced_to: 125 - symbol: Te # 142 coordinates: [ 0.591026880000000, 0.674107140000000, 0.419406010000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 143 coordinates: [ 0.000000000000000, 0.000000000000000, 0.689085700000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 144 coordinates: [ 0.000000000000000, 0.000000000000000, 0.189085700000000 ] mass: 127.600000 reduced_to: 128 - symbol: Te # 145 coordinates: [ 0.000000000000000, 0.000000000000000, 0.501309420000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 146 coordinates: [ 0.000000000000000, 0.000000000000000, 0.001309420000000 ] mass: 127.600000 reduced_to: 130 - symbol: Te # 147 coordinates: [ 0.547495510000000, 0.087918030000000, 0.768550920000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 148 coordinates: [ 0.912081970000000, 0.459577480000000, 0.768550920000000 ] mass: 127.600000 reduced_to: 116 - symbol: Te # 149 coordinates: [ 0.540422520000000, 0.452504490000000, 0.768550920000000 ] mass: 127.600000 reduced_to: 117 - symbol: Te # 150 coordinates: [ 0.880828840000000, 0.126244150000000, 0.935217580000000 ] mass: 127.600000 reduced_to: 118 - symbol: Te # 151 coordinates: [ 0.873755850000000, 0.754584690000000, 0.935217580000000 ] mass: 127.600000 reduced_to: 119 - symbol: Te # 152 coordinates: [ 0.245415310000000, 0.119171160000000, 0.935217580000000 ] mass: 127.600000 reduced_to: 120 - symbol: Te # 153 coordinates: [ 0.659226190000000, 0.075639790000000, 0.586072680000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 154 coordinates: [ 0.924360210000000, 0.583586410000000, 0.586072680000000 ] mass: 127.600000 reduced_to: 122 - symbol: Te # 155 coordinates: [ 0.416413590000000, 0.340773810000000, 0.586072680000000 ] mass: 127.600000 reduced_to: 123 - symbol: Te # 156 coordinates: [ 0.992559530000000, 0.250253070000000, 0.752739350000000 ] mass: 127.600000 reduced_to: 124 - symbol: Te # 157 coordinates: [ 0.749746930000000, 0.742306450000000, 0.752739350000000 ] mass: 127.600000 reduced_to: 125 - symbol: Te # 158 coordinates: [ 0.257693550000000, 0.007440470000000, 0.752739350000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 159 coordinates: [ 0.666666670000000, 0.333333330000000, 0.022419030000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 160 coordinates: [ 0.666666670000000, 0.333333330000000, 0.522419030000000 ] mass: 127.600000 reduced_to: 128 - symbol: Te # 161 coordinates: [ 0.666666670000000, 0.333333330000000, 0.834642750000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 162 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334642750000000 ] mass: 127.600000 reduced_to: 130supercell: lattice: - [ 14.709311390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.354655690000000, 12.738637330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.241902920000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.510970830000000, 0.938313510000000, 0.105750750000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.061686490000000, 0.572657330000000, 0.105750750000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.427342670000000, 0.489029170000000, 0.105750750000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.177637500000000, 0.905990660000000, 0.939084080000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524382740000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.024382740000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.094009340000000, 0.271646850000000, 0.939084080000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.728353150000000, 0.822362500000000, 0.939084080000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.420719840000000, 0.848236440000000, 0.997871350000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.151763560000000, 0.572483410000000, 0.997871350000000 ] mass: 28.085500 reduced_to: 10 - 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