# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/622bcb63-26a9-4b1d-ae1a-1b54d8b8fcf2/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 Si5Ir3 / P2_1/c (14) / materials id 2084](https://mdr.nims.go.jp/datasets/47657255-b640-4aa8-af59-d92e06d02130) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.410194050000000, 0.000000000000000, -0.009517530000000 ] # a - [ 0.000000000000000, 14.141179940000001, 0.000000000000000 ] # b - [ -5.183651330000000, 0.000000000000000, 10.353508939999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.445411400000000, 0.719602140000000, 0.307780090000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.554588600000000, 0.219602140000000, 0.192219910000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.554588600000000, 0.280397860000000, 0.692219910000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.445411400000000, 0.780397860000000, 0.807780090000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.616210420000000, 0.749752980000000, 0.643142310000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.383789580000000, 0.249752980000000, 0.856857690000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.383789580000000, 0.250247020000000, 0.356857690000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.616210420000000, 0.750247020000000, 0.143142310000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.744031260000000, 0.511867550000000, 0.795221530000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.255968740000000, 0.011867550000000, 0.704778470000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.255968740000000, 0.488132450000000, 0.204778470000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.744031260000000, 0.988132450000000, 0.295221530000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.047225070000000, 0.849169210000000, 0.590382550000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.952774930000000, 0.349169210000000, 0.909617450000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.952774930000000, 0.150830790000000, 0.409617450000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.672268680000000, 0.556845520000000, 0.336123470000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.047225070000000, 0.650830790000000, 0.090382550000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.354854000000000, 0.064121940000000, 0.510730410000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.354854000000000, 0.435878060000000, 0.010730410000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.645146000000000, 0.935878060000000, 0.489269590000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.140526670000000, 0.887606700000000, 0.391285160000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.859473330000000, 0.387606700000000, 0.108714840000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.859473330000000, 0.112393300000000, 0.608714840000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.140526670000000, 0.612393300000000, 0.891285160000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.073869580000000, 0.840378430000000, 0.933623670000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.926130420000000, 0.340378430000000, 0.566376330000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.926130420000000, 0.159621570000000, 0.066376330000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.073869580000000, 0.659621570000000, 0.433623670000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.255751390000000, 0.490923510000000, 0.423353530000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.744248610000000, 0.990923510000000, 0.076646470000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.744248610000000, 0.509076490000000, 0.576646470000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.255751390000000, 0.009076490000000, 0.923353530000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.137496300000000, 0.609367650000000, 0.672998510000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.862503700000000, 0.109367650000000, 0.827001490000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.862503700000000, 0.390632350000000, 0.327001490000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.137496300000000, 0.890632350000000, 0.172998510000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.672268680000000, 0.943154480000000, 0.836123470000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.327731320000000, 0.443154480000000, 0.663876530000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.327731320000000, 0.056845520000000, 0.163876530000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.645146000000000, 0.564121940000000, 0.989269590000000 ] mass: 28.085500 - symbol: Ir # 41 coordinates: [ 0.766521370000000, 0.664903610000000, 0.507425230000000 ] mass: 192.217000 - symbol: Ir # 42 coordinates: [ 0.233478630000000, 0.164903610000000, 0.992574770000000 ] mass: 192.217000 - symbol: Ir # 43 coordinates: [ 0.233478630000000, 0.335096390000000, 0.492574770000000 ] mass: 192.217000 - symbol: Ir # 44 coordinates: [ 0.766521370000000, 0.835096390000000, 0.007425230000000 ] mass: 192.217000 - symbol: Ir # 45 coordinates: [ 0.763353530000000, 0.832521580000000, 0.366021290000000 ] mass: 192.217000 - symbol: Ir # 46 coordinates: [ 0.236646470000000, 0.332521580000000, 0.133978710000000 ] mass: 192.217000 - symbol: Ir # 47 coordinates: [ 0.236646470000000, 0.167478420000000, 0.633978710000000 ] mass: 192.217000 - symbol: Ir # 48 coordinates: [ 0.763353530000000, 0.667478420000000, 0.866021290000000 ] mass: 192.217000 - symbol: Ir # 49 coordinates: [ 0.917326170000000, 0.544453250000000, 0.227057620000000 ] mass: 192.217000 - symbol: Ir # 50 coordinates: [ 0.082673830000000, 0.044453250000000, 0.272942380000000 ] mass: 192.217000 - symbol: Ir # 51 coordinates: [ 0.082673830000000, 0.455546750000000, 0.772942380000000 ] mass: 192.217000 - symbol: Ir # 52 coordinates: [ 0.917326170000000, 0.955546750000000, 0.727057620000000 ] mass: 192.217000 - symbol: Ir # 53 coordinates: [ 0.047349480000000, 0.747720040000000, 0.255918720000000 ] mass: 192.217000 - symbol: Ir # 54 coordinates: [ 0.952650520000000, 0.247720040000000, 0.244081280000000 ] mass: 192.217000 - symbol: Ir # 55 coordinates: [ 0.952650520000000, 0.252279960000000, 0.744081280000000 ] mass: 192.217000 - symbol: Ir # 56 coordinates: [ 0.047349480000000, 0.752279960000000, 0.755918720000000 ] mass: 192.217000 - symbol: Ir # 57 coordinates: [ 0.435405250000000, 0.905760660000000, 0.104015340000000 ] mass: 192.217000 - symbol: Ir # 58 coordinates: [ 0.564594750000000, 0.405760660000000, 0.395984660000000 ] mass: 192.217000 - symbol: Ir # 59 coordinates: [ 0.564594750000000, 0.094239340000000, 0.895984660000000 ] mass: 192.217000 - symbol: Ir # 60 coordinates: [ 0.435405250000000, 0.594239340000000, 0.604015340000000 ] mass: 192.217000 - symbol: Ir # 61 coordinates: [ 0.571920760000000, 0.097949250000000, 0.388485520000000 ] mass: 192.217000 - symbol: Ir # 62 coordinates: [ 0.428079240000000, 0.597949250000000, 0.111514480000000 ] mass: 192.217000 - symbol: Ir # 63 coordinates: [ 0.428079240000000, 0.902050750000000, 0.611514480000000 ] mass: 192.217000 - symbol: Ir # 64 coordinates: [ 0.571920760000000, 0.402050750000000, 0.888485520000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.156117569734023, 0.000000000000000, 0.078162780626153 ] # a* - [ 0.000000000000000, 0.070715456860243, 0.000000000000000 ] # b* - [ 0.000143512084848, 0.000000000000000, 0.096657463900301 ] # c*unit_cell: lattice: - [ 6.410194050000000, 0.000000000000000, -0.009517530000000 ] # a - [ 0.000000000000000, 14.141179940000001, 0.000000000000000 ] # b - [ -5.183651330000000, 0.000000000000000, 10.353508939999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.445411400000000, 0.719602140000000, 0.307780090000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.554588600000000, 0.219602140000000, 0.192219910000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.554588600000000, 0.280397860000000, 0.692219910000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.445411400000000, 0.780397860000000, 0.807780090000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.616210420000000, 0.749752980000000, 0.643142310000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.383789580000000, 0.249752980000000, 0.856857690000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.383789580000000, 0.250247020000000, 0.356857690000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.616210420000000, 0.750247020000000, 0.143142310000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.744031260000000, 0.511867550000000, 0.795221530000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.255968740000000, 0.011867550000000, 0.704778470000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.255968740000000, 0.488132450000000, 0.204778470000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.744031260000000, 0.988132450000000, 0.295221530000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.047225070000000, 0.849169210000000, 0.590382550000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.952774930000000, 0.349169210000000, 0.909617450000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.952774930000000, 0.150830790000000, 0.409617450000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.672268680000000, 0.556845520000000, 0.336123470000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.047225070000000, 0.650830790000000, 0.090382550000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.354854000000000, 0.064121940000000, 0.510730410000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.354854000000000, 0.435878060000000, 0.010730410000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.645146000000000, 0.935878060000000, 0.489269590000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.140526670000000, 0.887606700000000, 0.391285160000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.859473330000000, 0.387606700000000, 0.108714840000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.859473330000000, 0.112393300000000, 0.608714840000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.140526670000000, 0.612393300000000, 0.891285160000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.073869580000000, 0.840378430000000, 0.933623670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.926130420000000, 0.340378430000000, 0.566376330000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.926130420000000, 0.159621570000000, 0.066376330000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.073869580000000, 0.659621570000000, 0.433623670000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.255751390000000, 0.490923510000000, 0.423353530000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.744248610000000, 0.990923510000000, 0.076646470000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.744248610000000, 0.509076490000000, 0.576646470000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.255751390000000, 0.009076490000000, 0.923353530000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.137496300000000, 0.609367650000000, 0.672998510000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.862503700000000, 0.109367650000000, 0.827001490000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.862503700000000, 0.390632350000000, 0.327001490000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.137496300000000, 0.890632350000000, 0.172998510000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.672268680000000, 0.943154480000000, 0.836123470000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.327731320000000, 0.443154480000000, 0.663876530000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.327731320000000, 0.056845520000000, 0.163876530000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.645146000000000, 0.564121940000000, 0.989269590000000 ] mass: 28.085500 reduced_to: 40 - symbol: Ir # 41 coordinates: [ 0.766521370000000, 0.664903610000000, 0.507425230000000 ] mass: 192.217000 reduced_to: 41 - symbol: Ir # 42 coordinates: [ 0.233478630000000, 0.164903610000000, 0.992574770000000 ] mass: 192.217000 reduced_to: 42 - symbol: Ir # 43 coordinates: [ 0.233478630000000, 0.335096390000000, 0.492574770000000 ] mass: 192.217000 reduced_to: 43 - symbol: Ir # 44 coordinates: [ 0.766521370000000, 0.835096390000000, 0.007425230000000 ] mass: 192.217000 reduced_to: 44 - symbol: Ir # 45 coordinates: [ 0.763353530000000, 0.832521580000000, 0.366021290000000 ] mass: 192.217000 reduced_to: 45 - symbol: Ir # 46 coordinates: [ 0.236646470000000, 0.332521580000000, 0.133978710000000 ] mass: 192.217000 reduced_to: 46 - symbol: Ir # 47 coordinates: [ 0.236646470000000, 0.167478420000000, 0.633978710000000 ] mass: 192.217000 reduced_to: 47 - symbol: Ir # 48 coordinates: [ 0.763353530000000, 0.667478420000000, 0.866021290000000 ] mass: 192.217000 reduced_to: 48 - symbol: Ir # 49 coordinates: [ 0.917326170000000, 0.544453250000000, 0.227057620000000 ] mass: 192.217000 reduced_to: 49 - symbol: Ir # 50 coordinates: [ 0.082673830000000, 0.044453250000000, 0.272942380000000 ] mass: 192.217000 reduced_to: 50 - symbol: Ir # 51 coordinates: [ 0.082673830000000, 0.455546750000000, 0.772942380000000 ] mass: 192.217000 reduced_to: 51 - symbol: Ir # 52 coordinates: [ 0.917326170000000, 0.955546750000000, 0.727057620000000 ] mass: 192.217000 reduced_to: 52 - symbol: Ir # 53 coordinates: [ 0.047349480000000, 0.747720040000000, 0.255918720000000 ] mass: 192.217000 reduced_to: 53 - symbol: Ir # 54 coordinates: [ 0.952650520000000, 0.247720040000000, 0.244081280000000 ] mass: 192.217000 reduced_to: 54 - symbol: Ir # 55 coordinates: [ 0.952650520000000, 0.252279960000000, 0.744081280000000 ] mass: 192.217000 reduced_to: 55 - symbol: Ir # 56 coordinates: [ 0.047349480000000, 0.752279960000000, 0.755918720000000 ] mass: 192.217000 reduced_to: 56 - symbol: Ir # 57 coordinates: [ 0.435405250000000, 0.905760660000000, 0.104015340000000 ] mass: 192.217000 reduced_to: 57 - symbol: Ir # 58 coordinates: [ 0.564594750000000, 0.405760660000000, 0.395984660000000 ] mass: 192.217000 reduced_to: 58 - symbol: Ir # 59 coordinates: [ 0.564594750000000, 0.094239340000000, 0.895984660000000 ] mass: 192.217000 reduced_to: 59 - symbol: Ir # 60 coordinates: [ 0.435405250000000, 0.594239340000000, 0.604015340000000 ] mass: 192.217000 reduced_to: 60 - symbol: Ir # 61 coordinates: [ 0.571920760000000, 0.097949250000000, 0.388485520000000 ] mass: 192.217000 reduced_to: 61 - symbol: Ir # 62 coordinates: [ 0.428079240000000, 0.597949250000000, 0.111514480000000 ] mass: 192.217000 reduced_to: 62 - symbol: Ir # 63 coordinates: [ 0.428079240000000, 0.902050750000000, 0.611514480000000 ] mass: 192.217000 reduced_to: 63 - symbol: Ir # 64 coordinates: [ 0.571920760000000, 0.402050750000000, 0.888485520000000 ] mass: 192.217000 reduced_to: 64supercell: lattice: - [ 12.820388100000001, 0.000000000000000, -0.019035060000000 ] # a - [ 0.000000000000000, 14.141179940000001, 0.000000000000000 ] # b - [ -5.183651330000000, 0.000000000000000, 10.353508939999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.222705700000000, 0.719602140000000, 0.307780090000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.722705700000000, 0.719602140000000, 0.307780090000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.277294300000000, 0.219602140000000, 0.192219910000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.777294300000000, 0.219602140000000, 0.192219910000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.277294300000000, 0.280397860000000, 0.692219910000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.777294300000000, 0.280397860000000, 0.692219910000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.222705700000000, 0.780397860000000, 0.807780090000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.722705700000000, 0.780397860000000, 0.807780090000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.308105210000000, 0.749752980000000, 0.643142310000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.808105210000000, 0.749752980000000, 0.643142310000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.191894790000000, 0.249752980000000, 0.856857690000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.691894790000000, 0.249752980000000, 0.856857690000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.191894790000000, 0.250247020000000, 0.356857690000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.691894790000000, 0.250247020000000, 0.356857690000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.308105210000000, 0.750247020000000, 0.143142310000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.808105210000000, 0.750247020000000, 0.143142310000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.372015630000000, 0.511867550000000, 0.795221530000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.872015630000000, 0.511867550000000, 0.795221530000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.127984370000000, 0.011867550000000, 0.704778470000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.627984370000000, 0.011867550000000, 0.704778470000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.127984370000000, 0.488132450000000, 0.204778470000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.627984370000000, 0.488132450000000, 0.204778470000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.372015630000000, 0.988132450000000, 0.295221530000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.872015630000000, 0.988132450000000, 0.295221530000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.023612535000000, 0.849169210000000, 0.590382550000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.523612535000000, 0.849169210000000, 0.590382550000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.476387465000000, 0.349169210000000, 0.909617450000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.976387465000000, 0.349169210000000, 0.909617450000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.476387465000000, 0.150830790000000, 0.409617450000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.976387465000000, 0.150830790000000, 0.409617450000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.336134340000000, 0.556845520000000, 0.336123470000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.836134340000000, 0.556845520000000, 0.336123470000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.023612535000000, 0.650830790000000, 0.090382550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.523612535000000, 0.650830790000000, 0.090382550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.177427000000000, 0.064121940000000, 0.510730410000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.677427000000000, 0.064121940000000, 0.510730410000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.177427000000000, 0.435878060000000, 0.010730410000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.677427000000000, 0.435878060000000, 0.010730410000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.322573000000000, 0.935878060000000, 0.489269590000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.822573000000000, 0.935878060000000, 0.489269590000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.070263335000000, 0.887606700000000, 0.391285160000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.570263335000000, 0.887606700000000, 0.391285160000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.429736665000000, 0.387606700000000, 0.108714840000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.929736665000000, 0.387606700000000, 0.108714840000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.429736665000000, 0.112393300000000, 0.608714840000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.929736665000000, 0.112393300000000, 0.608714840000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.070263335000000, 0.612393300000000, 0.891285160000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.570263335000000, 0.612393300000000, 0.891285160000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 49 coordinates: [ 0.036934790000000, 0.840378430000000, 0.933623670000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.536934790000000, 0.840378430000000, 0.933623670000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.463065210000000, 0.340378430000000, 0.566376330000000 ] mass: 28.085500 reduced_to: 51 - 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