# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c80b95a-9fd9-4819-9a90-844395016512/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 Na3GaSe3 / P2_1/c (14) / materials id 17148](https://mdr.nims.go.jp/datasets/49df2f30-0f26-42b6-9010-b6c569a85255) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.424173400000000, 0.000000000000000, 0.030887810000000 ] # a - [ 0.000000000000000, 7.194547710000000, 0.000000000000000 ] # b - [ -7.282760610000000, 0.000000000000000, 13.089133779999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.941420340000000, 0.472027010000000, 0.215473890000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.058579660000000, 0.972027010000000, 0.284526110000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.058579660000000, 0.527972990000000, 0.784526110000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.941420340000000, 0.027972990000000, 0.715473890000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.725114050000000, 0.500090830000000, 0.392959380000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.274885950000000, 0.000090830000000, 0.107040620000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.274885950000000, 0.499909170000000, 0.607040620000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.725114050000000, 0.999909170000000, 0.892959380000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.317298650000000, 0.500633820000000, 0.101042630000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.682701350000000, 0.000633820000000, 0.398957370000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.682701350000000, 0.499366180000000, 0.898957370000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.317298650000000, 0.999366180000000, 0.601042630000000 ] mass: 22.989769 - symbol: Ga # 13 coordinates: [ 0.668224780000000, 0.857216230000000, 0.082917360000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.331775220000000, 0.357216230000000, 0.417082640000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.331775220000000, 0.142783770000000, 0.917082640000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.668224780000000, 0.642783770000000, 0.582917360000000 ] mass: 69.723000 - symbol: Se # 17 coordinates: [ 0.347458920000000, 0.700650080000000, 0.427857410000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.652541080000000, 0.200650080000000, 0.072142590000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.652541080000000, 0.299349920000000, 0.572142590000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.347458920000000, 0.799349920000000, 0.927857410000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.343682610000000, 0.256854920000000, 0.269382290000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.656317390000000, 0.756854920000000, 0.230617710000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.656317390000000, 0.743145080000000, 0.730617710000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.343682610000000, 0.243145080000000, 0.769382290000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.954835860000000, 0.740206190000000, 0.072308160000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.045164140000000, 0.240206190000000, 0.427691840000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.045164140000000, 0.259793810000000, 0.927691840000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.954835860000000, 0.759793810000000, 0.572308160000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.134384049993015, 0.000000000000000, 0.074770942244996 ] # a* - [ 0.000000000000000, 0.138994143941816, 0.000000000000000 ] # b* - [ -0.000317120221474, 0.000000000000000, 0.076222804817449 ] # c*unit_cell: lattice: - [ 7.424173400000000, 0.000000000000000, 0.030887810000000 ] # a - [ 0.000000000000000, 7.194547710000000, 0.000000000000000 ] # b - [ -7.282760610000000, 0.000000000000000, 13.089133779999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.941420340000000, 0.472027010000000, 0.215473890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.058579660000000, 0.972027010000000, 0.284526110000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.058579660000000, 0.527972990000000, 0.784526110000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.941420340000000, 0.027972990000000, 0.715473890000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.725114050000000, 0.500090830000000, 0.392959380000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.274885950000000, 0.000090830000000, 0.107040620000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.274885950000000, 0.499909170000000, 0.607040620000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.725114050000000, 0.999909170000000, 0.892959380000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.317298650000000, 0.500633820000000, 0.101042630000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.682701350000000, 0.000633820000000, 0.398957370000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.682701350000000, 0.499366180000000, 0.898957370000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.317298650000000, 0.999366180000000, 0.601042630000000 ] mass: 22.989769 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.668224780000000, 0.857216230000000, 0.082917360000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.331775220000000, 0.357216230000000, 0.417082640000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.331775220000000, 0.142783770000000, 0.917082640000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.668224780000000, 0.642783770000000, 0.582917360000000 ] mass: 69.723000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.347458920000000, 0.700650080000000, 0.427857410000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.652541080000000, 0.200650080000000, 0.072142590000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.652541080000000, 0.299349920000000, 0.572142590000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.347458920000000, 0.799349920000000, 0.927857410000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.343682610000000, 0.256854920000000, 0.269382290000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.656317390000000, 0.756854920000000, 0.230617710000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.656317390000000, 0.743145080000000, 0.730617710000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.343682610000000, 0.243145080000000, 0.769382290000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.954835860000000, 0.740206190000000, 0.072308160000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.045164140000000, 0.240206190000000, 0.427691840000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.045164140000000, 0.259793810000000, 0.927691840000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.954835860000000, 0.759793810000000, 0.572308160000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 14.848346800000000, 0.000000000000000, 0.061775620000000 ] # a - [ 0.000000000000000, 14.389095420000000, 0.000000000000000 ] # b - [ -7.282760610000000, 0.000000000000000, 13.089133779999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.470710170000000, 0.236013505000000, 0.215473890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.970710170000000, 0.236013505000000, 0.215473890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.470710170000000, 0.736013505000000, 0.215473890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.970710170000000, 0.736013505000000, 0.215473890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.029289830000000, 0.486013505000000, 0.284526110000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.529289830000000, 0.486013505000000, 0.284526110000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.029289830000000, 0.986013505000000, 0.284526110000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.529289830000000, 0.986013505000000, 0.284526110000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.029289830000000, 0.263986495000000, 0.784526110000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.529289830000000, 0.263986495000000, 0.784526110000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.029289830000000, 0.763986495000000, 0.784526110000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.529289830000000, 0.763986495000000, 0.784526110000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.470710170000000, 0.013986495000000, 0.715473890000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.970710170000000, 0.013986495000000, 0.715473890000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.470710170000000, 0.513986495000000, 0.715473890000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.970710170000000, 0.513986495000000, 0.715473890000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.362557025000000, 0.250045415000000, 0.392959380000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.862557025000000, 0.250045415000000, 0.392959380000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.362557025000000, 0.750045415000000, 0.392959380000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.862557025000000, 0.750045415000000, 0.392959380000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.137442975000000, 0.000045415000000, 0.107040620000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.637442975000000, 0.000045415000000, 0.107040620000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.137442975000000, 0.500045415000000, 0.107040620000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.637442975000000, 0.500045415000000, 0.107040620000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.137442975000000, 0.249954585000000, 0.607040620000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.637442975000000, 0.249954585000000, 0.607040620000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.137442975000000, 0.749954585000000, 0.607040620000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.637442975000000, 0.749954585000000, 0.607040620000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.362557025000000, 0.499954585000000, 0.892959380000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.862557025000000, 0.499954585000000, 0.892959380000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.362557025000000, 0.999954585000000, 0.892959380000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.862557025000000, 0.999954585000000, 0.892959380000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.158649325000000, 0.250316910000000, 0.101042630000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.658649325000000, 0.250316910000000, 0.101042630000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.158649325000000, 0.750316910000000, 0.101042630000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.658649325000000, 0.750316910000000, 0.101042630000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.341350675000000, 0.000316910000000, 0.398957370000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.841350675000000, 0.000316910000000, 0.398957370000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.341350675000000, 0.500316910000000, 0.398957370000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.841350675000000, 0.500316910000000, 0.398957370000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.341350675000000, 0.249683090000000, 0.898957370000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.841350675000000, 0.249683090000000, 0.898957370000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.341350675000000, 0.749683090000000, 0.898957370000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.841350675000000, 0.749683090000000, 0.898957370000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.158649325000000, 0.499683090000000, 0.601042630000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.658649325000000, 0.499683090000000, 0.601042630000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.158649325000000, 0.999683090000000, 0.601042630000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.658649325000000, 0.999683090000000, 0.601042630000000 ] mass: 22.989769 reduced_to: 45 - symbol: Ga # 49 coordinates: [ 0.334112390000000, 0.428608115000000, 0.082917360000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.834112390000000, 0.428608115000000, 0.082917360000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.334112390000000, 0.928608115000000, 0.082917360000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.834112390000000, 0.928608115000000, 0.082917360000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.165887610000000, 0.178608115000000, 0.417082640000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 54 coordinates: [ 0.665887610000000, 0.178608115000000, 0.417082640000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 55 coordinates: [ 0.165887610000000, 0.678608115000000, 0.417082640000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 56 coordinates: [ 0.665887610000000, 0.678608115000000, 0.417082640000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 57 coordinates: [ 0.165887610000000, 0.071391885000000, 0.917082640000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.665887610000000, 0.071391885000000, 0.917082640000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.165887610000000, 0.571391885000000, 0.917082640000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 60 coordinates: [ 0.665887610000000, 0.571391885000000, 0.917082640000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 61 coordinates: [ 0.334112390000000, 0.321391885000000, 0.582917360000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 62 coordinates: [ 0.834112390000000, 0.321391885000000, 0.582917360000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 63 coordinates: [ 0.334112390000000, 0.821391885000000, 0.582917360000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 64 coordinates: [ 0.834112390000000, 0.821391885000000, 0.582917360000000 ] mass: 69.723000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.173729460000000, 0.350325040000000, 0.427857410000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.673729460000000, 0.350325040000000, 0.427857410000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.173729460000000, 0.850325040000000, 0.427857410000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.673729460000000, 0.850325040000000, 0.427857410000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.326270540000000, 0.100325040000000, 0.072142590000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.826270540000000, 0.100325040000000, 0.072142590000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.326270540000000, 0.600325040000000, 0.072142590000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.826270540000000, 0.600325040000000, 0.072142590000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.326270540000000, 0.149674960000000, 0.572142590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.826270540000000, 0.149674960000000, 0.572142590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.326270540000000, 0.649674960000000, 0.572142590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.826270540000000, 0.649674960000000, 0.572142590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.173729460000000, 0.399674960000000, 0.927857410000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.673729460000000, 0.399674960000000, 0.927857410000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.173729460000000, 0.899674960000000, 0.927857410000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.673729460000000, 0.899674960000000, 0.927857410000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.171841305000000, 0.128427460000000, 0.269382290000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.671841305000000, 0.128427460000000, 0.269382290000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.171841305000000, 0.628427460000000, 0.269382290000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.671841305000000, 0.628427460000000, 0.269382290000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.328158695000000, 0.378427460000000, 0.230617710000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.828158695000000, 0.378427460000000, 0.230617710000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.328158695000000, 0.878427460000000, 0.230617710000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.828158695000000, 0.878427460000000, 0.230617710000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.328158695000000, 0.371572540000000, 0.730617710000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.828158695000000, 0.371572540000000, 0.730617710000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.328158695000000, 0.871572540000000, 0.730617710000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.828158695000000, 0.871572540000000, 0.730617710000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.171841305000000, 0.121572540000000, 0.769382290000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.671841305000000, 0.121572540000000, 0.769382290000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.171841305000000, 0.621572540000000, 0.769382290000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.671841305000000, 0.621572540000000, 0.769382290000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.477417930000000, 0.370103095000000, 0.072308160000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.977417930000000, 0.370103095000000, 0.072308160000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.477417930000000, 0.870103095000000, 0.072308160000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.977417930000000, 0.870103095000000, 0.072308160000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.022582070000000, 0.120103095000000, 0.427691840000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.522582070000000, 0.120103095000000, 0.427691840000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.022582070000000, 0.620103095000000, 0.427691840000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.522582070000000, 0.620103095000000, 0.427691840000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.022582070000000, 0.129896905000000, 0.927691840000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.522582070000000, 0.129896905000000, 0.927691840000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.022582070000000, 0.629896905000000, 0.927691840000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.522582070000000, 0.629896905000000, 0.927691840000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.477417930000000, 0.379896905000000, 0.572308160000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.977417930000000, 0.379896905000000, 0.572308160000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.477417930000000, 0.879896905000000, 0.572308160000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.977417930000000, 0.879896905000000, 0.572308160000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 0.961938290000000, -0.053552660000000, 0.263644550000000 ] - [ -0.025382340000000, 1.222598140000000, -0.018882370000000 ] - [ 0.264914120000000, -0.084719350000000, 1.281051440000000 ]- # 2 (Na) - [ 0.961938290000000, 0.053552660000000, 0.263644550000000 ] - [ 0.025382340000000, 1.222598140000000, 0.018882370000000 ] - [ 0.264914120000000, 0.084719350000000, 1.281051440000000 ]- # 3 (Na) - [ 0.961938290000000, -0.053552660000000, 0.263644550000000 ] - [ -0.025382340000000, 1.222598140000000, -0.018882370000000 ] - [ 0.264914120000000, -0.084719350000000, 1.281051440000000 ]- # 4 (Na) - [ 0.961938290000000, 0.053552660000000, 0.263644550000000 ] - [ 0.025382340000000, 1.222598140000000, 0.018882370000000 ] - [ 0.264914120000000, 0.084719350000000, 1.281051440000000 ]- # 5 (Na) - [ 1.285644340000000, -0.026737010000000, -0.131439560000000 ] - [ 0.064850830000000, 0.950238380000000, -0.072729440000000 ] - [ -0.119892700000000, -0.118567460000000, 1.162438800000000 ]- # 6 (Na) - [ 1.285644340000000, 0.026737010000000, -0.131439560000000 ] - [ -0.064850830000000, 0.950238380000000, 0.072729440000000 ] - [ -0.119892700000000, 0.118567460000000, 1.162438800000000 ]- # 7 (Na) - [ 1.285644340000000, -0.026737010000000, -0.131439560000000 ] - [ 0.064850830000000, 0.950238380000000, -0.072729440000000 ] - [ -0.119892700000000, -0.118567460000000, 1.162438800000000 ]- # 8 (Na) - [ 1.285644340000000, 0.026737010000000, -0.131439560000000 ] - [ -0.064850830000000, 0.950238380000000, 0.072729440000000 ] - [ -0.119892700000000, 0.118567460000000, 1.162438800000000 ]- # 9 (Na) - [ 1.266206340000000, -0.045032750000000, -0.099078030000000 ] - [ -0.064234520000000, 1.360296600000000, 0.065560890000000 ] - [ -0.107151930000000, -0.084251140000000, 1.115600000000000 ]- # 10 (Na) - [ 1.266206340000000, 0.045032750000000, -0.099078030000000 ] - [ 0.064234520000000, 1.360296600000000, -0.065560890000000 ] - [ -0.107151930000000, 0.084251140000000, 1.115600000000000 ]- # 11 (Na) - [ 1.266206340000000, -0.045032750000000, -0.099078030000000 ] - [ -0.064234520000000, 1.360296600000000, 0.065560890000000 ] - [ -0.107151930000000, -0.084251140000000, 1.115600000000000 ]- # 12 (Na) - [ 1.266206340000000, 0.045032750000000, -0.099078030000000 ] - [ 0.064234520000000, 1.360296600000000, -0.065560890000000 ] - [ -0.107151930000000, 0.084251140000000, 1.115600000000000 ]- # 13 (Ga) - [ 2.259323750000000, -0.405837750000000, -0.003425370000000 ] - [ -0.419734010000000, 1.925888440000000, -0.604375520000000 ] - [ -0.033859110000000, -0.620145360000000, 2.304694700000000 ]- # 14 (Ga) - [ 2.259323750000000, 0.405837750000000, -0.003425370000000 ] - [ 0.419734010000000, 1.925888440000000, 0.604375520000000 ] - [ -0.033859110000000, 0.620145360000000, 2.304694700000000 ]- # 15 (Ga) - [ 2.259323750000000, -0.405837750000000, -0.003425370000000 ] - [ -0.419734010000000, 1.925888440000000, -0.604375520000000 ] - [ -0.033859110000000, -0.620145360000000, 2.304694700000000 ]- # 16 (Ga) - [ 2.259323750000000, 0.405837750000000, -0.003425370000000 ] - [ 0.419734010000000, 1.925888440000000, 0.604375520000000 ] - [ -0.033859110000000, 0.620145360000000, 2.304694700000000 ]- # 17 (Se) - [ -1.467053060000000, -0.064237170000000, -0.437994960000000 ] - [ -0.095542940000000, -2.233066490000000, -0.058304870000000 ] - [ -0.422330530000000, -0.108904260000000, -1.945665150000000 ]- # 18 (Se) - [ -1.467053060000000, 0.064237170000000, -0.437994960000000 ] - [ 0.095542940000000, -2.233066490000000, 0.058304870000000 ] - [ -0.422330530000000, 0.108904260000000, -1.945665150000000 ]- # 19 (Se) - [ -1.467053060000000, -0.064237170000000, -0.437994960000000 ] - [ -0.095542940000000, -2.233066490000000, -0.058304870000000 ] - [ -0.422330530000000, -0.108904260000000, -1.945665150000000 ]- # 20 (Se) - [ -1.467053060000000, 0.064237170000000, -0.437994960000000 ] - [ 0.095542940000000, -2.233066490000000, 0.058304870000000 ] - [ -0.422330530000000, 0.108904260000000, -1.945665150000000 ]- # 21 (Se) - [ -1.804410930000000, 0.110292500000000, 0.348804830000000 ] - [ 0.051134620000000, -1.619037650000000, -0.440176880000000 ] - [ 0.478812980000000, -0.394929440000000, -2.354370930000000 ]- # 22 (Se) - [ -1.804410930000000, -0.110292500000000, 0.348804830000000 ] - [ -0.051134620000000, -1.619037650000001, 0.440176880000000 ] - [ 0.478812980000000, 0.394929440000000, -2.354370930000000 ]- # 23 (Se) - [ -1.804410930000000, 0.110292500000000, 0.348804830000000 ] - [ 0.051134620000000, -1.619037650000001, -0.440176880000000 ] - [ 0.478812980000000, -0.394929440000000, -2.354370930000000 ]- # 24 (Se) - [ -1.804410930000000, -0.110292500000000, 0.348804830000000 ] - [ -0.051134620000000, -1.619037650000001, 0.440176880000000 ] - [ 0.478812980000000, 0.394929440000000, -2.354370930000000 ]- # 25 (Se) - [ -2.501648720000000, 0.436138240000000, 0.059488550000000 ] - [ 0.443369340000000, -1.606917440000000, -0.000090780000000 ] - [ -0.060492820000000, 0.062573580000000, -1.563748840000000 ]- # 26 (Se) - [ -2.501648720000000, -0.436138240000000, 0.059488550000000 ] - [ -0.443369340000000, -1.606917440000000, 0.000090780000000 ] - [ -0.060492820000000, -0.062573580000000, -1.563748840000000 ]- # 27 (Se) - [ -2.501648720000000, 0.436138240000000, 0.059488550000000 ] - [ 0.443369340000000, -1.606917440000000, -0.000090780000000 ] - [ -0.060492820000000, 0.062573580000000, -1.563748840000000 ]- # 28 (Se) - [ -2.501648720000000, -0.436138240000000, 0.059488550000000 ] - [ -0.443369340000000, -1.606917440000000, 0.000090780000000 ] - [ -0.060492820000000, -0.062573580000000, -1.563748840000000 ]dielectric_constant: - [ 4.911932430000000, 0.000000000000000, -0.034980010000000 ] - [ 0.000000000000000, 4.741947630000000, 0.000000000000000 ] - [ -0.034983450000000, 0.000000000000000, 4.878221630000000 ]displacements:- atom: 1 displacement: [ 0.0099999134549193, 0.0000000000000000, 0.0000416040157160 ] forces: - 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