# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4deac5d6-0287-49cf-9730-17552a5dc4bd/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 / Pmma (51) / materials id 600038](https://mdr.nims.go.jp/datasets/52d8caa4-acf4-404c-9548-ad1332584e30) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pmma" number: 51 Hall_symbol: "-P 2a 2a"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.875513470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.937046170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.450803620000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.115383230000000, 0.000000000000000, 0.501410250000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.615383230000000, 0.000000000000000, 0.498589750000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.884616770000000, 0.000000000000000, 0.498589750000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.384616770000000, 0.000000000000000, 0.501410250000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.730807660000000, 0.740113630000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.269192340000000, 0.259886370000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.750000000000000, 0.730807660000000, 0.259886370000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.250000000000000, 0.269192340000000, 0.740113630000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.120764140000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.879235860000000 ] mass: 28.085500 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.153983250000000, 0.807958760000000, 0.620770840000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.653983250000000, 0.192041240000000, 0.379229160000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.846016750000000, 0.807958760000000, 0.379229160000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.346016750000000, 0.192041240000000, 0.620770840000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.846016750000000, 0.192041240000000, 0.379229160000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.346016750000000, 0.807958760000000, 0.620770840000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.153983250000000, 0.192041240000000, 0.620770840000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.653983250000000, 0.807958760000000, 0.379229160000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.153779940000000, 0.000000000000000, 0.263755900000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.653779940000000, 0.000000000000000, 0.736244100000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.846220060000000, 0.000000000000000, 0.736244100000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.346220060000000, 0.000000000000000, 0.263755900000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.741598430000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.258401570000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.250000000000000, 0.807558410000000, 0.977752120000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.750000000000000, 0.192441590000000, 0.022247880000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.750000000000000, 0.807558410000000, 0.022247880000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.250000000000000, 0.192441590000000, 0.977752120000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.072069405010639, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.144153574229419, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.155019445468718 ] # c*unit_cell: lattice: - [ 13.875513470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.937046170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.450803620000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.115383230000000, 0.000000000000000, 0.501410250000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.615383230000000, 0.000000000000000, 0.498589750000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.884616770000000, 0.000000000000000, 0.498589750000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.384616770000000, 0.000000000000000, 0.501410250000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.730807660000000, 0.740113630000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.269192340000000, 0.259886370000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.750000000000000, 0.730807660000000, 0.259886370000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.250000000000000, 0.269192340000000, 0.740113630000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.120764140000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.879235860000000 ] mass: 28.085500 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.153983250000000, 0.807958760000000, 0.620770840000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.653983250000000, 0.192041240000000, 0.379229160000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.846016750000000, 0.807958760000000, 0.379229160000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.346016750000000, 0.192041240000000, 0.620770840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.846016750000000, 0.192041240000000, 0.379229160000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.346016750000000, 0.807958760000000, 0.620770840000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.153983250000000, 0.192041240000000, 0.620770840000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.653983250000000, 0.807958760000000, 0.379229160000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.153779940000000, 0.000000000000000, 0.263755900000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.653779940000000, 0.000000000000000, 0.736244100000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.846220060000000, 0.000000000000000, 0.736244100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.346220060000000, 0.000000000000000, 0.263755900000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.741598430000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.258401570000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.250000000000000, 0.807558410000000, 0.977752120000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.750000000000000, 0.192441590000000, 0.022247880000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.750000000000000, 0.807558410000000, 0.022247880000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.250000000000000, 0.192441590000000, 0.977752120000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 13.875513470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.874092340000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.901607240000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.115383230000000, 0.000000000000000, 0.250705125000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.115383230000000, 0.500000000000000, 0.250705125000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.115383230000000, 0.000000000000000, 0.750705125000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.115383230000000, 0.500000000000000, 0.750705125000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.615383230000000, 0.000000000000000, 0.249294875000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.615383230000000, 0.500000000000000, 0.249294875000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.615383230000000, 0.000000000000000, 0.749294875000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.615383230000000, 0.500000000000000, 0.749294875000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.884616770000000, 0.000000000000000, 0.249294875000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.884616770000000, 0.500000000000000, 0.249294875000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.884616770000000, 0.000000000000000, 0.749294875000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.884616770000000, 0.500000000000000, 0.749294875000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.384616770000000, 0.000000000000000, 0.250705125000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.384616770000000, 0.500000000000000, 0.250705125000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.384616770000000, 0.000000000000000, 0.750705125000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.384616770000000, 0.500000000000000, 0.750705125000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.365403830000000, 0.370056815000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.250000000000000, 0.865403830000000, 0.370056815000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.365403830000000, 0.870056815000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.250000000000000, 0.865403830000000, 0.870056815000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.750000000000000, 0.134596170000000, 0.129943185000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.634596170000000, 0.129943185000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.750000000000000, 0.134596170000000, 0.629943185000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.634596170000000, 0.629943185000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.750000000000000, 0.365403830000000, 0.129943185000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.750000000000000, 0.865403830000000, 0.129943185000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.750000000000000, 0.365403830000000, 0.629943185000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.750000000000000, 0.865403830000000, 0.629943185000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.250000000000000, 0.134596170000000, 0.370056815000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.250000000000000, 0.634596170000000, 0.370056815000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.250000000000000, 0.134596170000000, 0.870056815000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.250000000000000, 0.634596170000000, 0.870056815000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.060382070000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.250000000000000, 0.500000000000000, 0.060382070000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.250000000000000, 0.000000000000000, 0.560382070000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.250000000000000, 0.500000000000000, 0.560382070000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.750000000000000, 0.000000000000000, 0.439617930000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.750000000000000, 0.500000000000000, 0.439617930000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.750000000000000, 0.000000000000000, 0.939617930000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.939617930000000 ] mass: 28.085500 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.153983250000000, 0.403979380000000, 0.310385420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.153983250000000, 0.903979380000000, 0.310385420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.153983250000000, 0.403979380000000, 0.810385420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.153983250000000, 0.903979380000000, 0.810385420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.653983250000000, 0.096020620000000, 0.189614580000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.653983250000000, 0.596020620000000, 0.189614580000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.653983250000000, 0.096020620000000, 0.689614580000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.653983250000000, 0.596020620000000, 0.689614580000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.846016750000000, 0.403979380000000, 0.189614580000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.846016750000000, 0.903979380000000, 0.189614580000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.846016750000000, 0.403979380000000, 0.689614580000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.846016750000000, 0.903979380000000, 0.689614580000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.346016750000000, 0.096020620000000, 0.310385420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.346016750000000, 0.596020620000000, 0.310385420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.346016750000000, 0.096020620000000, 0.810385420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.346016750000000, 0.596020620000000, 0.810385420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.846016750000000, 0.096020620000000, 0.189614580000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.846016750000000, 0.596020620000000, 0.189614580000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.846016750000000, 0.096020620000000, 0.689614580000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.846016750000000, 0.596020620000000, 0.689614580000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.346016750000000, 0.403979380000000, 0.310385420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.346016750000000, 0.903979380000000, 0.310385420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.346016750000000, 0.403979380000000, 0.810385420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.346016750000000, 0.903979380000000, 0.810385420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.153983250000000, 0.096020620000000, 0.310385420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.153983250000000, 0.596020620000000, 0.310385420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.153983250000000, 0.096020620000000, 0.810385420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.153983250000000, 0.596020620000000, 0.810385420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.653983250000000, 0.403979380000000, 0.189614580000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.653983250000000, 0.903979380000000, 0.189614580000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.653983250000000, 0.403979380000000, 0.689614580000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.653983250000000, 0.903979380000000, 0.689614580000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.153779940000000, 0.000000000000000, 0.131877950000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.153779940000000, 0.500000000000000, 0.131877950000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.153779940000000, 0.000000000000000, 0.631877950000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.153779940000000, 0.500000000000000, 0.631877950000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.653779940000000, 0.000000000000000, 0.368122050000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.653779940000000, 0.500000000000000, 0.368122050000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.653779940000000, 0.000000000000000, 0.868122050000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.653779940000000, 0.500000000000000, 0.868122050000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.846220060000000, 0.000000000000000, 0.368122050000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.846220060000000, 0.500000000000000, 0.368122050000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.846220060000000, 0.000000000000000, 0.868122050000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.846220060000000, 0.500000000000000, 0.868122050000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.346220060000000, 0.000000000000000, 0.131877950000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.346220060000000, 0.500000000000000, 0.131877950000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.346220060000000, 0.000000000000000, 0.631877950000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.346220060000000, 0.500000000000000, 0.631877950000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.370799215000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.250000000000000, 0.750000000000000, 0.370799215000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.250000000000000, 0.250000000000000, 0.870799215000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.250000000000000, 0.750000000000000, 0.870799215000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.750000000000000, 0.250000000000000, 0.129200785000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.750000000000000, 0.750000000000000, 0.129200785000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.750000000000000, 0.250000000000000, 0.629200785000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.629200785000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.403779205000000, 0.488876060000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.250000000000000, 0.903779205000000, 0.488876060000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.403779205000000, 0.988876060000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.250000000000000, 0.903779205000000, 0.988876060000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.750000000000000, 0.096220795000000, 0.011123940000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.596220795000000, 0.011123940000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.750000000000000, 0.096220795000000, 0.511123940000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.596220795000000, 0.511123940000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.750000000000000, 0.403779205000000, 0.011123940000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.750000000000000, 0.903779205000000, 0.011123940000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.750000000000000, 0.403779205000000, 0.511123940000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.750000000000000, 0.903779205000000, 0.511123940000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.250000000000000, 0.096220795000000, 0.488876060000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.250000000000000, 0.596220795000000, 0.488876060000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.250000000000000, 0.096220795000000, 0.988876060000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.250000000000000, 0.596220795000000, 0.988876060000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Si) - [ 3.994434500000000, 0.000000000000000, 0.048439290000000 ] - [ 0.000000000000000, 2.470530580000000, 0.000000000000000 ] - [ 0.077192870000000, 0.000000000000000, 3.073165060000000 ]- # 2 (Si) - [ 3.994434500000000, 0.000000000000000, -0.048439290000000 ] - [ 0.000000000000000, 2.470530580000000, 0.000000000000000 ] - [ -0.077192870000000, 0.000000000000000, 3.073165060000000 ]- # 3 (Si) - [ 3.994434500000000, 0.000000000000000, 0.048439290000000 ] - [ 0.000000000000000, 2.470530580000000, 0.000000000000000 ] - 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