# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ebe88ad5-c598-4196-add7-ce5d39de14eb/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 Na3Dy(Si2O5)3 / Cmce (64) / materials id 555604](https://mdr.nims.go.jp/datasets/908b34ad-6699-4a25-8ab1-39fa8456713a) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.343175220000000, -8.888729335000001, 0.000000005000000 ] # a - [ 7.343175220000000, 8.888729335000001, -0.000000005000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.573060910000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.428853700000000, 0.571146300000000, 0.752128410000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.262963820000000, 0.262963820000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.971516880000000, 0.528483120000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.028483120000000, 0.471516880000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.928853660000000, 0.071146340000000, 0.747871570000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.471516880000000, 0.028483120000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.762963820000000, 0.762963820000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.528483120000000, 0.971516880000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.737036180000000, 0.737036180000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.071146340000000, 0.928853660000000, 0.252128430000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.571146300000000, 0.428853700000000, 0.247871590000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.237036180000000, 0.237036180000000, 0.500000000000000 ] mass: 22.989769 - symbol: Dy # 13 coordinates: [ 0.841063380000000, 0.658936620000000, 0.250000000000000 ] mass: 162.500000 - symbol: Dy # 14 coordinates: [ 0.658936620000000, 0.841063380000000, 0.750000000000000 ] mass: 162.500000 - symbol: Dy # 15 coordinates: [ 0.341063380000000, 0.158936620000000, 0.250000000000000 ] mass: 162.500000 - symbol: Dy # 16 coordinates: [ 0.158936620000000, 0.341063380000000, 0.750000000000000 ] mass: 162.500000 - symbol: Si # 17 coordinates: [ 0.191804830000000, 0.028865470000000, 0.700110380000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.471134530000000, 0.308195170000000, 0.799889620000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.972353410000000, 0.240134210000000, 0.020271810000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.759865790000000, 0.027646590000000, 0.020271810000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.028865470000000, 0.191804830000000, 0.299889620000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.916314370000000, 0.295733770000000, 0.534668760000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.472353420000000, 0.740134200000000, 0.479728190000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.808195170000000, 0.971134530000000, 0.299889620000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.704266230000000, 0.083685630000000, 0.534668760000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.240134210000000, 0.972353410000000, 0.979728190000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.295733770000000, 0.916314370000000, 0.465331240000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.027646590000000, 0.759865790000000, 0.979728190000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.740134200000000, 0.472353420000000, 0.520271810000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.691804830000000, 0.528865470000000, 0.799889620000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.204266240000000, 0.583685620000000, 0.965331230000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.971134530000000, 0.808195170000000, 0.700110380000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.083685630000000, 0.704266230000000, 0.465331240000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.583685620000000, 0.204266240000000, 0.034668770000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.795733760000000, 0.416314380000000, 0.034668770000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.416314380000000, 0.795733760000000, 0.965331230000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.308195170000000, 0.471134530000000, 0.200110380000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.528865470000000, 0.691804830000000, 0.200110380000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.259865800000000, 0.527646580000000, 0.479728190000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.527646580000000, 0.259865800000000, 0.520271810000000 ] mass: 28.085500 - symbol: O # 41 coordinates: [ 0.579489130000000, 0.751722650000000, 0.576281630000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.893982530000000, 0.106017470000000, 0.010502200000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.885912110000000, 0.332846890000000, 0.985424430000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.153816340000000, 0.154057400000000, 0.681639750000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.154057400000000, 0.153816340000000, 0.318360250000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.266334340000000, 0.016484960000000, 0.831256760000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.344068060000000, 0.988255200000000, 0.341488080000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.251722650000000, 0.079489130000000, 0.076281630000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.920510870000000, 0.748277350000000, 0.076281630000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.654057410000000, 0.653816350000000, 0.181639750000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.281189390000000, 0.002385010000000, 0.587011620000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.571893450000000, 0.428106550000000, 0.797848160000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.751722650000000, 0.579489130000000, 0.423718370000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.614087900000000, 0.167153100000000, 0.485424430000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.114087890000000, 0.667153110000000, 0.014575570000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.385912100000000, 0.832846900000000, 0.514575570000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.606017470000000, 0.393982530000000, 0.510502200000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.836084220000000, 0.163915780000000, 0.564630370000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.488255200000000, 0.844068060000000, 0.841488080000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.483515040000000, 0.233665660000000, 0.668743240000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.718810610000000, 0.997614990000000, 0.412988380000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.002385010000000, 0.281189390000000, 0.412988380000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.983515040000000, 0.733665660000000, 0.831256760000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.248277350000000, 0.420510870000000, 0.576281630000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.155931940000000, 0.511744800000000, 0.841488080000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.845942600000000, 0.846183660000000, 0.681639750000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.766334340000000, 0.516484960000000, 0.668743240000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.345942590000000, 0.346183650000000, 0.818360250000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.016484960000000, 0.266334340000000, 0.168743240000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.233665660000000, 0.483515040000000, 0.331256760000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.393982530000000, 0.606017470000000, 0.489497800000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.420510870000000, 0.248277350000000, 0.423718370000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.516484960000000, 0.766334340000000, 0.331256760000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.781189390000000, 0.502385010000000, 0.912988390000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.428106550000000, 0.571893450000000, 0.202151840000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.346183650000000, 0.345942590000000, 0.181639750000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.167153100000000, 0.614087900000000, 0.514575570000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.832846900000000, 0.385912100000000, 0.485424430000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.011744800000000, 0.655931940000000, 0.341488080000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.663915780000000, 0.336084220000000, 0.064630380000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.079489130000000, 0.251722650000000, 0.923718370000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.655931940000000, 0.011744800000000, 0.658511920000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.497614990000000, 0.218810610000000, 0.912988390000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.163915780000000, 0.836084220000000, 0.435369630000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.988255200000000, 0.344068060000000, 0.658511920000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.332846890000000, 0.885912110000000, 0.014575570000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.667153110000000, 0.114087890000000, 0.985424430000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.071893460000000, 0.928106540000000, 0.702151840000000 ] mass: 15.999400 - symbol: O # 89 coordinates: [ 0.336084220000000, 0.663915780000000, 0.935369620000000 ] mass: 15.999400 - symbol: O # 90 coordinates: [ 0.218810610000000, 0.497614990000000, 0.087011610000000 ] mass: 15.999400 - symbol: O # 91 coordinates: [ 0.106017470000000, 0.893982530000000, 0.989497800000000 ] mass: 15.999400 - symbol: O # 92 coordinates: [ 0.997614990000000, 0.718810610000000, 0.587011620000000 ] mass: 15.999400 - symbol: O # 93 coordinates: [ 0.511744800000000, 0.155931940000000, 0.158511920000000 ] mass: 15.999400 - symbol: O # 94 coordinates: [ 0.748277350000000, 0.920510870000000, 0.923718370000000 ] mass: 15.999400 - symbol: O # 95 coordinates: [ 0.733665660000000, 0.983515040000000, 0.168743240000000 ] mass: 15.999400 - symbol: O # 96 coordinates: [ 0.844068060000000, 0.488255200000000, 0.158511920000000 ] mass: 15.999400 - symbol: O # 97 coordinates: [ 0.502385010000000, 0.781189390000000, 0.087011610000000 ] mass: 15.999400 - symbol: O # 98 coordinates: [ 0.846183660000000, 0.845942600000000, 0.318360250000000 ] mass: 15.999400 - symbol: O # 99 coordinates: [ 0.653816350000000, 0.654057410000000, 0.818360250000000 ] mass: 15.999400 - symbol: O # 100 coordinates: [ 0.928106540000000, 0.071893460000000, 0.297848160000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.068090435679404, -0.056251009695077, 0.000000000000000 ] # a* - [ 0.068090435679404, 0.056251009695077, 0.000000000000000 ] # b* - [ -0.000000000000000, 0.000000000053202, 0.094579990459924 ] # c*unit_cell: lattice: - [ 14.686350440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.777458670000001, -0.000000010000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.573060910000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.571146300000000, 0.752128410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.262963820000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.778483120000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.221516880000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.071146340000000, 0.747871570000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.778483120000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.762963820000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.221516880000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.737036180000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.928853660000000, 0.252128430000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.428853700000000, 0.247871590000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.237036180000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.071146300000000, 0.752128410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.762963820000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.278483120000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.721516880000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.571146340000000, 0.747871580000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.278483120000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.262963820000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.250000000000000, 0.721516880000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 21 coordinates: [ 0.237036180000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.428853660000000, 0.252128420000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.928853700000000, 0.247871590000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.737036180000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Dy # 25 coordinates: [ 0.750000000000000, 0.908936620000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.750000000000000, 0.091063380000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 26 - symbol: Dy # 27 coordinates: [ 0.250000000000000, 0.908936620000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 27 - symbol: Dy # 28 coordinates: [ 0.250000000000000, 0.091063380000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 29 coordinates: [ 0.250000000000000, 0.408936620000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 30 coordinates: [ 0.250000000000000, 0.591063380000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 26 - symbol: Dy # 31 coordinates: [ 0.750000000000000, 0.408936620000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 27 - symbol: Dy # 32 coordinates: [ 0.750000000000000, 0.591063380000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 28 - symbol: Si # 33 coordinates: [ 0.110335150000000, 0.918530320000000, 0.700110380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.389664850000000, 0.918530320000000, 0.799889620000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.106243810000000, 0.133890400000000, 0.020271810000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.893756190000000, 0.133890400000000, 0.020271810000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.110335150000000, 0.081469680000000, 0.299889620000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.106024070000000, 0.189709700000000, 0.534668760000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.106243810000000, 0.633890390000000, 0.479728190000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.889664850000000, 0.081469680000000, 0.299889620000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.893975930000000, 0.189709700000000, 0.534668760000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.106243810000000, 0.866109600000000, 0.979728190000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.106024070000000, 0.810290300000000, 0.465331240000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.893756190000000, 0.866109600000000, 0.979728190000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.106243810000000, 0.366109610000000, 0.520271810000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.610335150000000, 0.918530320000000, 0.799889620000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.893975930000000, 0.689709690000000, 0.965331230000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.889664850000000, 0.918530320000000, 0.700110380000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.893975930000000, 0.810290300000000, 0.465331240000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.893975930000000, 0.310290310000000, 0.034668770000000 ] mass: 28.085500 reduced_to: 50 - symbol: Si # 51 coordinates: [ 0.106024070000000, 0.310290310000000, 0.034668770000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.106024070000000, 0.689709690000000, 0.965331230000000 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 53 coordinates: [ 0.389664850000000, 0.081469680000000, 0.200110380000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.610335150000000, 0.081469680000000, 0.200110380000000 ] mass: 28.085500 reduced_to: 54 - symbol: Si # 55 coordinates: [ 0.893756190000000, 0.633890390000000, 0.479728190000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.893756190000000, 0.366109610000000, 0.520271810000000 ] mass: 28.085500 reduced_to: 56 - symbol: Si # 57 coordinates: [ 0.610335150000000, 0.418530320000000, 0.700110380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.889664850000000, 0.418530320000000, 0.799889620000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 59 coordinates: [ 0.606243810000000, 0.633890390000000, 0.020271810000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 60 coordinates: [ 0.393756190000000, 0.633890390000000, 0.020271810000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 61 coordinates: [ 0.610335150000000, 0.581469680000000, 0.299889620000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 62 coordinates: [ 0.606024070000000, 0.689709690000000, 0.534668770000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 63 coordinates: [ 0.606243810000000, 0.133890400000000, 0.479728190000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 64 coordinates: [ 0.389664850000000, 0.581469680000000, 0.299889620000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 65 coordinates: [ 0.393975930000000, 0.689709690000000, 0.534668770000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 66 coordinates: [ 0.606243810000000, 0.366109610000000, 0.979728190000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 67 coordinates: [ 0.606024070000000, 0.310290310000000, 0.465331230000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 68 coordinates: [ 0.393756190000000, 0.366109610000000, 0.979728190000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 69 coordinates: [ 0.606243810000000, 0.866109600000000, 0.520271810000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 70 coordinates: [ 0.110335150000000, 0.418530320000000, 0.799889620000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 71 coordinates: [ 0.393975930000000, 0.189709700000000, 0.965331230000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 72 coordinates: [ 0.389664850000000, 0.418530320000000, 0.700110380000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 73 coordinates: [ 0.393975930000000, 0.310290310000000, 0.465331230000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 74 coordinates: [ 0.393975930000000, 0.810290300000000, 0.034668770000000 ] mass: 28.085500 reduced_to: 50 - symbol: Si # 75 coordinates: [ 0.606024070000000, 0.810290300000000, 0.034668770000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 76 coordinates: [ 0.606024070000000, 0.189709700000000, 0.965331230000000 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 77 coordinates: [ 0.889664850000000, 0.581469680000000, 0.200110380000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 78 coordinates: [ 0.110335150000000, 0.581469680000000, 0.200110380000000 ] mass: 28.085500 reduced_to: 54 - symbol: Si # 79 coordinates: [ 0.393756190000000, 0.133890400000000, 0.479728190000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 80 coordinates: [ 0.393756190000000, 0.866109600000000, 0.520271810000000 ] mass: 28.085500 reduced_to: 56 - symbol: O # 81 coordinates: [ 0.665605890000000, 0.086116760000000, 0.576281630000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.106017470000000, 0.010502200000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.109379500000000, 0.223467390000000, 0.985424430000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.153936870000000, 0.000120530000000, 0.681639750000000 ] mass: 15.999400 reduced_to: 84 - 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