# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0270d59-be5b-48d3-9b9d-365daf9dacc0/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 Na6Si8O19 / P2_1/c (14) / materials id 554033](https://mdr.nims.go.jp/datasets/2a4ce382-5887-4d4e-8698-5bd603484d41) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.918834530000000, 0.000000010000000, 0.000097830000000 ] # a - [ 0.000000020000000, 23.562928450000001, 0.000000030000000 ] # b - [ -0.030760950000000, 0.000000020000000, 15.425861230000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.239044990000000, 0.770954270000000, 0.007143110000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.733324580000000, 0.517146850000000, 0.071543080000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.237378230000000, 0.950013000000000, 0.972371870000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.262947930000000, 0.599668020000000, 0.104913080000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.236217100000000, 0.361032480000000, 0.543155080000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.266675430000000, 0.017146850000000, 0.428456930000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.762621800000000, 0.450012970000000, 0.527628110000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.760955030000000, 0.270954280000000, 0.492856880000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.234141700000000, 0.179954670000000, 0.468296760000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.237378200000000, 0.549987030000000, 0.472371890000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.737052070000000, 0.099668020000000, 0.395086920000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.239044970000000, 0.729045720000000, 0.507143120000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.737052070000000, 0.400331980000000, 0.895086920000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.236217090000000, 0.138967520000000, 0.043155080000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.762621770000000, 0.049987000000000, 0.027628130000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.262947930000000, 0.900331980000000, 0.604913080000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.266675420000000, 0.482853150000000, 0.928456920000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.765858300000000, 0.820045330000000, 0.531703240000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.760955010000000, 0.229045730000000, 0.992856890000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.234141650000000, 0.320045310000000, 0.968296780000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.765858350000000, 0.679954690000000, 0.031703220000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.733324570000000, 0.982853150000000, 0.571543070000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.763782900000000, 0.638967520000000, 0.456844920000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.763782910000000, 0.861032480000000, 0.956844920000000 ] mass: 22.989769 - symbol: Si # 25 coordinates: [ 0.203104950000000, 0.715865530000000, 0.752012570000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.299304880000000, 0.194468270000000, 0.862947420000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.802595310000000, 0.604909560000000, 0.233635720000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.796895050000000, 0.284134470000000, 0.247987430000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.695603070000000, 0.364869140000000, 0.088263100000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.707965130000000, 0.506942360000000, 0.357460720000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.707965130000000, 0.993057640000000, 0.857460720000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.197293920000000, 0.433870750000000, 0.326843150000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.802706080000000, 0.933870750000000, 0.173156850000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.804484830000000, 0.938772350000000, 0.380106000000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.197293920000000, 0.066129250000000, 0.826843150000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.697278380000000, 0.341523490000000, 0.676462920000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.304396930000000, 0.635130860000000, 0.911736900000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.292034870000000, 0.006942360000000, 0.142539280000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.292034870000000, 0.493057640000000, 0.642539280000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.299304870000000, 0.305531730000000, 0.362947420000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.195515170000000, 0.061227650000000, 0.619894000000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.700695130000000, 0.694468270000000, 0.637052580000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.197404690000000, 0.104909560000000, 0.266364280000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.195515180000000, 0.438772350000000, 0.119894000000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.804484820000000, 0.561227650000000, 0.880106000000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.197404690000000, 0.395090440000000, 0.766364280000000 ] mass: 28.085500 - symbol: Si # 47 coordinates: [ 0.302721620000000, 0.658476510000000, 0.323537080000000 ] mass: 28.085500 - symbol: Si # 48 coordinates: [ 0.695603070000000, 0.135130860000000, 0.588263100000000 ] mass: 28.085500 - symbol: Si # 49 coordinates: [ 0.697278380000000, 0.158476510000000, 0.176462920000000 ] mass: 28.085500 - symbol: Si # 50 coordinates: [ 0.304396930000000, 0.864869140000000, 0.411736900000000 ] mass: 28.085500 - symbol: Si # 51 coordinates: [ 0.302721620000000, 0.841523490000000, 0.823537080000000 ] mass: 28.085500 - symbol: Si # 52 coordinates: [ 0.802706080000000, 0.566129250000000, 0.673156850000000 ] mass: 28.085500 - symbol: Si # 53 coordinates: [ 0.700695120000000, 0.805531730000000, 0.137052580000000 ] mass: 28.085500 - symbol: Si # 54 coordinates: [ 0.203104950000000, 0.784134470000000, 0.252012570000000 ] mass: 28.085500 - symbol: Si # 55 coordinates: [ 0.802595310000000, 0.895090440000000, 0.733635720000000 ] mass: 28.085500 - symbol: Si # 56 coordinates: [ 0.796895050000000, 0.215865530000000, 0.747987430000000 ] mass: 28.085500 - symbol: O # 57 coordinates: [ 0.234784890000000, 0.826090100000000, 0.493329940000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.774831890000000, 0.928407210000000, 0.276390880000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.386643260000000, 0.486286520000000, 0.360039190000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.235174130000000, 0.042518190000000, 0.057011030000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.375961410000000, 0.145707870000000, 0.201058890000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.234784890000000, 0.673909900000000, 0.993329940000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.236120590000000, 0.038403260000000, 0.235442340000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.769730410000000, 0.777487410000000, 0.045782470000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.774831890000000, 0.571592790000000, 0.776390880000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.613356730000000, 0.986286520000000, 0.139960810000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.277029640000000, 0.663708610000000, 0.815688780000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.259866130000000, 0.391078700000000, 0.867575600000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.769730420000000, 0.722512590000000, 0.545782470000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.875688770000000, 0.122192900000000, 0.248356680000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.120898490000000, 0.576431660000000, 0.908280290000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.225168110000000, 0.428407210000000, 0.223609120000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.230269590000000, 0.222512590000000, 0.954217530000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.753239470000000, 0.144681690000000, 0.076878590000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.875688770000000, 0.377807100000000, 0.748356680000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.765215110000000, 0.326090100000000, 0.006670060000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.111687680000000, 0.287266440000000, 0.279637130000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.722970360000000, 0.163708610000000, 0.684311220000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.885834560000000, 0.447139050000000, 0.357007820000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.879101510000000, 0.423568340000000, 0.091719710000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.753239480000000, 0.355318310000000, 0.576878590000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.225168110000000, 0.071592790000000, 0.723609120000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.236120580000000, 0.461596740000000, 0.735442340000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.251901790000000, 0.726099030000000, 0.305159000000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.288695630000000, 0.375284740000000, 0.374478020000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.613722290000000, 0.288049200000000, 0.336179550000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.765215110000000, 0.173909900000000, 0.506670060000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.722970360000000, 0.336291390000000, 0.184311220000000 ] mass: 15.999400 - symbol: O # 89 coordinates: [ 0.619802550000000, 0.887781820000000, 0.424554770000000 ] mass: 15.999400 - symbol: O # 90 coordinates: [ 0.888312320000000, 0.712733560000000, 0.720362870000000 ] mass: 15.999400 - symbol: O # 91 coordinates: [ 0.763879420000000, 0.538403260000000, 0.264557660000000 ] mass: 15.999400 - symbol: O # 92 coordinates: [ 0.262848090000000, 0.999548330000000, 0.583767370000000 ] mass: 15.999400 - symbol: O # 93 coordinates: [ 0.740133870000000, 0.608921300000000, 0.132424400000000 ] mass: 15.999400 - symbol: O # 94 coordinates: [ 0.124311230000000, 0.622192900000000, 0.251643320000000 ] mass: 15.999400 - symbol: O # 95 coordinates: [ 0.748098200000000, 0.226099040000000, 0.194841000000000 ] mass: 15.999400 - symbol: O # 96 coordinates: [ 0.624038590000000, 0.645707870000000, 0.298941110000000 ] mass: 15.999400 - symbol: O # 97 coordinates: [ 0.124311230000000, 0.877807100000000, 0.751643320000000 ] mass: 15.999400 - symbol: O # 98 coordinates: [ 0.619802540000000, 0.612218180000000, 0.924554770000000 ] mass: 15.999400 - symbol: O # 99 coordinates: [ 0.737151910000000, 0.000451670000000, 0.416232630000000 ] mass: 15.999400 - symbol: O # 100 coordinates: [ 0.262848090000000, 0.500451670000000, 0.083767370000000 ] mass: 15.999400 - symbol: O # 101 coordinates: [ 0.748098210000000, 0.273900970000000, 0.694841000000000 ] mass: 15.999400 - symbol: O # 102 coordinates: [ 0.624038590000000, 0.854292130000000, 0.798941110000000 ] mass: 15.999400 - symbol: O # 103 coordinates: [ 0.885834560000000, 0.052860950000000, 0.857007820000000 ] mass: 15.999400 - symbol: O # 104 coordinates: [ 0.230269580000000, 0.277487410000000, 0.454217530000000 ] mass: 15.999400 - symbol: O # 105 coordinates: [ 0.380197450000000, 0.112218180000000, 0.575445230000000 ] mass: 15.999400 - symbol: O # 106 coordinates: [ 0.613722300000000, 0.211950800000000, 0.836179550000000 ] mass: 15.999400 - symbol: O # 107 coordinates: [ 0.277029640000000, 0.836291390000000, 0.315688780000000 ] mass: 15.999400 - symbol: O # 108 coordinates: [ 0.764825880000000, 0.542518190000000, 0.442988970000000 ] mass: 15.999400 - symbol: O # 109 coordinates: [ 0.120898500000000, 0.923568340000000, 0.408280290000000 ] mass: 15.999400 - symbol: O # 110 coordinates: [ 0.375961410000000, 0.354292130000000, 0.701058890000000 ] mass: 15.999400 - symbol: O # 111 coordinates: [ 0.740133870000000, 0.891078700000000, 0.632424400000000 ] mass: 15.999400 - symbol: O # 112 coordinates: [ 0.386643270000000, 0.013713480000000, 0.860039190000000 ] mass: 15.999400 - symbol: O # 113 coordinates: [ 0.246760530000000, 0.855318310000000, 0.923121410000000 ] mass: 15.999400 - symbol: O # 114 coordinates: [ 0.386277700000000, 0.788049200000000, 0.163820450000000 ] mass: 15.999400 - symbol: O # 115 coordinates: [ 0.288695630000000, 0.124715260000000, 0.874478020000000 ] mass: 15.999400 - symbol: O # 116 coordinates: [ 0.111687680000000, 0.212733560000000, 0.779637140000000 ] mass: 15.999400 - symbol: O # 117 coordinates: [ 0.711304370000000, 0.875284740000000, 0.125521980000000 ] mass: 15.999400 - symbol: O # 118 coordinates: [ 0.711304370000000, 0.624715260000000, 0.625521980000000 ] mass: 15.999400 - symbol: O # 119 coordinates: [ 0.235174120000000, 0.457481810000000, 0.557011030000000 ] mass: 15.999400 - symbol: O # 120 coordinates: [ 0.764825870000000, 0.957481810000000, 0.942988970000000 ] mass: 15.999400 - symbol: O # 121 coordinates: [ 0.246760520000000, 0.644681690000000, 0.423121410000000 ] mass: 15.999400 - symbol: O # 122 coordinates: [ 0.737151910000000, 0.499548330000000, 0.916232630000000 ] mass: 15.999400 - symbol: O # 123 coordinates: [ 0.251901800000000, 0.773900960000000, 0.805159000000000 ] mass: 15.999400 - symbol: O # 124 coordinates: [ 0.114165440000000, 0.552860950000000, 0.642992180000000 ] mass: 15.999400 - symbol: O # 125 coordinates: [ 0.259866130000000, 0.108921300000000, 0.367575600000000 ] mass: 15.999400 - symbol: O # 126 coordinates: [ 0.380197460000000, 0.387781820000000, 0.075445230000000 ] mass: 15.999400 - symbol: O # 127 coordinates: [ 0.613356740000000, 0.513713480000000, 0.639960810000000 ] mass: 15.999400 - symbol: O # 128 coordinates: [ 0.386277710000000, 0.711950800000000, 0.663820450000000 ] mass: 15.999400 - symbol: O # 129 coordinates: [ 0.888312320000000, 0.787266440000000, 0.220362860000000 ] mass: 15.999400 - symbol: O # 130 coordinates: [ 0.114165440000000, 0.947139050000000, 0.142992180000000 ] mass: 15.999400 - symbol: O # 131 coordinates: [ 0.879101500000000, 0.076431660000000, 0.591719710000000 ] mass: 15.999400 - symbol: O # 132 coordinates: [ 0.763879410000000, 0.961596740000000, 0.764557660000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.203300183049524, -0.000000000173076, 0.000405404059620 ] # a* - [ -0.000000000086279, 0.042439546600584, -0.000000000055196 ] # b* - [ -0.000001289319060, -0.000000000082535, 0.064826199680478 ] # c*unit_cell: lattice: - [ 4.918834530000000, 0.000000010000000, 0.000097830000000 ] # a - [ 0.000000020000000, 23.562928450000001, 0.000000030000000 ] # b - [ -0.030760950000000, 0.000000020000000, 15.425861230000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.239044990000000, 0.770954270000000, 0.007143110000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.733324580000000, 0.517146850000000, 0.071543080000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.237378230000000, 0.950013000000000, 0.972371870000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.262947930000000, 0.599668020000000, 0.104913080000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.236217100000000, 0.361032480000000, 0.543155080000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.266675430000000, 0.017146850000000, 0.428456930000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.762621800000000, 0.450012970000000, 0.527628110000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.760955030000000, 0.270954280000000, 0.492856880000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.234141700000000, 0.179954670000000, 0.468296760000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.237378200000000, 0.549987030000000, 0.472371890000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.737052070000000, 0.099668020000000, 0.395086920000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.239044970000000, 0.729045720000000, 0.507143120000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.737052070000000, 0.400331980000000, 0.895086920000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.236217090000000, 0.138967520000000, 0.043155080000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.762621770000000, 0.049987000000000, 0.027628130000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.262947930000000, 0.900331980000000, 0.604913080000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.266675420000000, 0.482853150000000, 0.928456920000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.765858300000000, 0.820045330000000, 0.531703240000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.760955010000000, 0.229045730000000, 0.992856890000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.234141650000000, 0.320045310000000, 0.968296780000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.765858350000000, 0.679954690000000, 0.031703220000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.733324570000000, 0.982853150000000, 0.571543070000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.763782900000000, 0.638967520000000, 0.456844920000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.763782910000000, 0.861032480000000, 0.956844920000000 ] mass: 22.989769 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.203104950000000, 0.715865530000000, 0.752012570000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.299304880000000, 0.194468270000000, 0.862947420000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.802595310000000, 0.604909560000000, 0.233635720000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.796895050000000, 0.284134470000000, 0.247987430000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.695603070000000, 0.364869140000000, 0.088263100000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.707965130000000, 0.506942360000000, 0.357460720000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.707965130000000, 0.993057640000000, 0.857460720000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.197293920000000, 0.433870750000000, 0.326843150000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.802706080000000, 0.933870750000000, 0.173156850000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.804484830000000, 0.938772350000000, 0.380106000000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.197293920000000, 0.066129250000000, 0.826843150000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.697278380000000, 0.341523490000000, 0.676462920000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.304396930000000, 0.635130860000000, 0.911736900000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.292034870000000, 0.006942360000000, 0.142539280000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.292034870000000, 0.493057640000000, 0.642539280000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.299304870000000, 0.305531730000000, 0.362947420000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.195515170000000, 0.061227650000000, 0.619894000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.700695130000000, 0.694468270000000, 0.637052580000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.197404690000000, 0.104909560000000, 0.266364280000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.195515180000000, 0.438772350000000, 0.119894000000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.804484820000000, 0.561227650000000, 0.880106000000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.197404690000000, 0.395090440000000, 0.766364280000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.302721620000000, 0.658476510000000, 0.323537080000000 ] mass: 28.085500 reduced_to: 47 - 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