# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf9d2608-bc26-4b7c-b855-289d10d5d0e7/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 SiO2 / P4/nmm (129) / materials id 600015](https://mdr.nims.go.jp/datasets/37327195-5477-401f-bdeb-ccc1d94b325f) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.708579490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.708579490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.674932890000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.224897060000000, 0.114992110000000, 0.853795740000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.385007890000000, 0.724897060000000, 0.853795740000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.614992110000000, 0.275102940000000, 0.853795740000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.724897060000000, 0.385007890000000, 0.146204260000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.275102940000000, 0.614992110000000, 0.146204260000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.775102940000000, 0.885007890000000, 0.853795740000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.114992110000000, 0.224897060000000, 0.146204260000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.885007890000000, 0.775102940000000, 0.146204260000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.275102940000000, 0.385007890000000, 0.146204260000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.114992110000000, 0.775102940000000, 0.146204260000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.885007890000000, 0.224897060000000, 0.146204260000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.775102940000000, 0.114992110000000, 0.853795740000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.224897060000000, 0.885007890000000, 0.853795740000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.724897060000000, 0.614992110000000, 0.146204260000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.385007890000000, 0.275102940000000, 0.853795740000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.614992110000000, 0.724897060000000, 0.853795740000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.887199700000000, 0.112800300000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.387199700000000, 0.387199700000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.612800300000000, 0.612800300000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.112800300000000, 0.887199700000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.612800300000000, 0.387199700000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.112800300000000, 0.112800300000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.887199700000000, 0.887199700000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.387199700000000, 0.612800300000000, 0.500000000000000 ] mass: 28.085500 - symbol: O # 25 coordinates: [ 0.248558060000000, 0.000000000000000, 0.870374520000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.748558060000000, 0.870374520000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.251441940000000, 0.870374520000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.748558060000000, 0.500000000000000, 0.129625480000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.251441940000000, 0.500000000000000, 0.129625480000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.751441940000000, 0.000000000000000, 0.870374520000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.248558060000000, 0.129625480000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.751441940000000, 0.129625480000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.182734560000000, 0.140405940000000, 0.661848000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.359594060000000, 0.682734560000000, 0.661848000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.640405940000000, 0.317265440000000, 0.661848000000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.682734560000000, 0.359594060000000, 0.338152000000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.317265440000000, 0.640405940000000, 0.338152000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.817265440000000, 0.859594060000000, 0.661848000000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.140405940000000, 0.182734560000000, 0.338152000000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.859594060000000, 0.817265440000000, 0.338152000000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.317265440000000, 0.359594060000000, 0.338152000000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.140405940000000, 0.817265440000000, 0.338152000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.859594060000000, 0.182734560000000, 0.338152000000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.817265440000000, 0.140405940000000, 0.661848000000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.182734560000000, 0.859594060000000, 0.661848000000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.682734560000000, 0.640405940000000, 0.338152000000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.359594060000000, 0.317265440000000, 0.661848000000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.640405940000000, 0.682734560000000, 0.661848000000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.144873360000000, 0.144873360000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.355126640000000, 0.644873360000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.644873360000000, 0.355126640000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.855126640000000, 0.855126640000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.355126640000000, 0.355126640000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.144873360000000, 0.855126640000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.855126640000000, 0.144873360000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.644873360000000, 0.644873360000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.325348620000000, 0.174651380000000, 0.884272960000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.325348620000000, 0.825348620000000, 0.884272960000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.674651380000000, 0.174651380000000, 0.884272960000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.825348620000000, 0.325348620000000, 0.115727040000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.174651380000000, 0.674651380000000, 0.115727040000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.674651380000000, 0.825348620000000, 0.884272960000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.174651380000000, 0.325348620000000, 0.115727040000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.825348620000000, 0.674651380000000, 0.115727040000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.870634410000000, 0.000000000000000, 0.441798070000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.370634410000000, 0.441798070000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.500000000000000, 0.629365590000000, 0.441798070000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.370634410000000, 0.500000000000000, 0.558201930000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.629365590000000, 0.500000000000000, 0.558201930000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.129365590000000, 0.000000000000000, 0.441798070000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.870634410000000, 0.558201930000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.000000000000000, 0.129365590000000, 0.558201930000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.072947018378488, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.072947018378488, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130294298899075 ] # c*unit_cell: lattice: - [ 13.708579490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.708579490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.674932890000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.224897060000000, 0.114992110000000, 0.853795740000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.385007890000000, 0.724897060000000, 0.853795740000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.614992110000000, 0.275102940000000, 0.853795740000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.724897060000000, 0.385007890000000, 0.146204260000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.275102940000000, 0.614992110000000, 0.146204260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.775102940000000, 0.885007890000000, 0.853795740000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.114992110000000, 0.224897060000000, 0.146204260000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.885007890000000, 0.775102940000000, 0.146204260000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.275102940000000, 0.385007890000000, 0.146204260000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.114992110000000, 0.775102940000000, 0.146204260000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.885007890000000, 0.224897060000000, 0.146204260000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.775102940000000, 0.114992110000000, 0.853795740000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.224897060000000, 0.885007890000000, 0.853795740000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.724897060000000, 0.614992110000000, 0.146204260000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.385007890000000, 0.275102940000000, 0.853795740000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.614992110000000, 0.724897060000000, 0.853795740000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.887199700000000, 0.112800300000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.387199700000000, 0.387199700000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.612800300000000, 0.612800300000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.112800300000000, 0.887199700000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.612800300000000, 0.387199700000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.112800300000000, 0.112800300000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.887199700000000, 0.887199700000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.387199700000000, 0.612800300000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.248558060000000, 0.000000000000000, 0.870374520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.748558060000000, 0.870374520000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.251441940000000, 0.870374520000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.748558060000000, 0.500000000000000, 0.129625480000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.251441940000000, 0.500000000000000, 0.129625480000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.751441940000000, 0.000000000000000, 0.870374520000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.248558060000000, 0.129625480000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.751441940000000, 0.129625480000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.182734560000000, 0.140405940000000, 0.661848000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.359594060000000, 0.682734560000000, 0.661848000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.640405940000000, 0.317265440000000, 0.661848000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.682734560000000, 0.359594060000000, 0.338152000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.317265440000000, 0.640405940000000, 0.338152000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.817265440000000, 0.859594060000000, 0.661848000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.140405940000000, 0.182734560000000, 0.338152000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.859594060000000, 0.817265440000000, 0.338152000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.317265440000000, 0.359594060000000, 0.338152000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.140405940000000, 0.817265440000000, 0.338152000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.859594060000000, 0.182734560000000, 0.338152000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.817265440000000, 0.140405940000000, 0.661848000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.182734560000000, 0.859594060000000, 0.661848000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.682734560000000, 0.640405940000000, 0.338152000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.359594060000000, 0.317265440000000, 0.661848000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.640405940000000, 0.682734560000000, 0.661848000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.144873360000000, 0.144873360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.355126640000000, 0.644873360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.644873360000000, 0.355126640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.855126640000000, 0.855126640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.355126640000000, 0.355126640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.144873360000000, 0.855126640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.855126640000000, 0.144873360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.644873360000000, 0.644873360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.325348620000000, 0.174651380000000, 0.884272960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.325348620000000, 0.825348620000000, 0.884272960000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.674651380000000, 0.174651380000000, 0.884272960000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.825348620000000, 0.325348620000000, 0.115727040000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.174651380000000, 0.674651380000000, 0.115727040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.674651380000000, 0.825348620000000, 0.884272960000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.174651380000000, 0.325348620000000, 0.115727040000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.825348620000000, 0.674651380000000, 0.115727040000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.870634410000000, 0.000000000000000, 0.441798070000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.370634410000000, 0.441798070000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.500000000000000, 0.629365590000000, 0.441798070000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.370634410000000, 0.500000000000000, 0.558201930000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.629365590000000, 0.500000000000000, 0.558201930000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.129365590000000, 0.000000000000000, 0.441798070000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.870634410000000, 0.558201930000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.000000000000000, 0.129365590000000, 0.558201930000000 ] mass: 15.999400 reduced_to: 72supercell: lattice: - [ 13.708579490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.708579490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.349865780000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.224897060000000, 0.114992110000000, 0.426897870000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.224897060000000, 0.114992110000000, 0.926897870000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.385007890000000, 0.724897060000000, 0.426897870000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.385007890000000, 0.724897060000000, 0.926897870000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.614992110000000, 0.275102940000000, 0.426897870000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.614992110000000, 0.275102940000000, 0.926897870000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.724897060000000, 0.385007890000000, 0.073102130000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.724897060000000, 0.385007890000000, 0.573102130000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.275102940000000, 0.614992110000000, 0.073102130000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.275102940000000, 0.614992110000000, 0.573102130000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.775102940000000, 0.885007890000000, 0.426897870000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.775102940000000, 0.885007890000000, 0.926897870000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.114992110000000, 0.224897060000000, 0.073102130000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.114992110000000, 0.224897060000000, 0.573102130000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.885007890000000, 0.775102940000000, 0.073102130000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.885007890000000, 0.775102940000000, 0.573102130000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.275102940000000, 0.385007890000000, 0.073102130000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.275102940000000, 0.385007890000000, 0.573102130000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.114992110000000, 0.775102940000000, 0.073102130000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.114992110000000, 0.775102940000000, 0.573102130000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.885007890000000, 0.224897060000000, 0.073102130000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.885007890000000, 0.224897060000000, 0.573102130000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.775102940000000, 0.114992110000000, 0.426897870000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.775102940000000, 0.114992110000000, 0.926897870000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.224897060000000, 0.885007890000000, 0.426897870000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.224897060000000, 0.885007890000000, 0.926897870000000 ] mass: 28.085500 reduced_to: 25 - 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