# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0992df4-506a-49b0-bb31-033b407b5cce/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 Na2Ga2As3 / P2_1/c (14) / materials id 15431](https://mdr.nims.go.jp/datasets/06d1a075-a106-4ab9-ae47-1042475c98a8) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.112785290000000, 0.000000000000000, 0.020628020000000 ] # a - [ 0.000000000000000, 6.644642430000000, 0.000000000000000 ] # b - [ -0.053725430000000, 0.000000000000000, 14.305159070000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.139716200000000, 0.957005980000000, 0.011856220000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.860283800000000, 0.457005980000000, 0.488143780000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.860283800000000, 0.042994020000000, 0.988143780000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.139716200000000, 0.542994020000000, 0.511856220000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.654497680000000, 0.572137190000000, 0.975550510000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.345502320000000, 0.072137190000000, 0.524449490000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.345502320000000, 0.427862810000000, 0.024449490000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.654497680000000, 0.927862810000000, 0.475550510000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.917131630000000, 0.544764490000000, 0.890262840000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.082868370000000, 0.044764490000000, 0.609737160000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.082868370000000, 0.455235510000000, 0.109737160000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.917131630000000, 0.955235510000000, 0.390262840000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.435201370000000, 0.914463040000000, 0.090248880000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.564798630000000, 0.414463040000000, 0.409751120000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.564798630000000, 0.085536960000000, 0.909751120000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.435201370000000, 0.585536960000000, 0.590248880000000 ] mass: 22.989769 - symbol: Ga # 17 coordinates: [ 0.682518920000000, 0.276650950000000, 0.158866510000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.317481080000000, 0.776650950000000, 0.341133490000000 ] mass: 69.723000 - symbol: Ga # 19 coordinates: [ 0.317481080000000, 0.723349050000000, 0.841133490000000 ] mass: 69.723000 - symbol: Ga # 20 coordinates: [ 0.682518920000000, 0.223349050000000, 0.658866510000000 ] mass: 69.723000 - symbol: Ga # 21 coordinates: [ 0.090727650000000, 0.780675410000000, 0.271896070000000 ] mass: 69.723000 - symbol: Ga # 22 coordinates: [ 0.909272350000000, 0.280675410000000, 0.228103930000000 ] mass: 69.723000 - symbol: Ga # 23 coordinates: [ 0.909272350000000, 0.219324590000000, 0.728103930000000 ] mass: 69.723000 - symbol: Ga # 24 coordinates: [ 0.090727650000000, 0.719324590000000, 0.771896070000000 ] mass: 69.723000 - symbol: Ga # 25 coordinates: [ 0.814286730000000, 0.754988600000000, 0.168126770000000 ] mass: 69.723000 - symbol: Ga # 26 coordinates: [ 0.185713270000000, 0.254988600000000, 0.331873230000000 ] mass: 69.723000 - symbol: Ga # 27 coordinates: [ 0.185713270000000, 0.245011400000000, 0.831873230000000 ] mass: 69.723000 - symbol: Ga # 28 coordinates: [ 0.814286730000000, 0.745011400000000, 0.668126770000000 ] mass: 69.723000 - symbol: Ga # 29 coordinates: [ 0.587380470000000, 0.758007010000000, 0.241677090000000 ] mass: 69.723000 - symbol: Ga # 30 coordinates: [ 0.412619530000000, 0.258007010000000, 0.258322910000000 ] mass: 69.723000 - symbol: Ga # 31 coordinates: [ 0.412619530000000, 0.241992990000000, 0.758322910000000 ] mass: 69.723000 - symbol: Ga # 32 coordinates: [ 0.587380470000000, 0.741992990000000, 0.741677090000000 ] mass: 69.723000 - symbol: As # 33 coordinates: [ 0.971800370000000, 0.958256450000000, 0.167174180000000 ] mass: 74.921600 - symbol: As # 34 coordinates: [ 0.028199630000000, 0.458256450000000, 0.332825820000000 ] mass: 74.921600 - symbol: As # 35 coordinates: [ 0.028199630000000, 0.041743550000000, 0.832825820000000 ] mass: 74.921600 - symbol: As # 36 coordinates: [ 0.971800370000000, 0.541743550000000, 0.667174180000000 ] mass: 74.921600 - symbol: As # 37 coordinates: [ 0.840791940000000, 0.440601700000000, 0.083240240000000 ] mass: 74.921600 - symbol: As # 38 coordinates: [ 0.159208060000000, 0.940601700000000, 0.416759760000000 ] mass: 74.921600 - symbol: As # 39 coordinates: [ 0.159208060000000, 0.559398300000000, 0.916759760000000 ] mass: 74.921600 - symbol: As # 40 coordinates: [ 0.840791940000000, 0.059398300000000, 0.583240240000000 ] mass: 74.921600 - symbol: As # 41 coordinates: [ 0.660307160000000, 0.935199880000000, 0.101050500000000 ] mass: 74.921600 - symbol: As # 42 coordinates: [ 0.339692840000000, 0.435199880000000, 0.398949500000000 ] mass: 74.921600 - symbol: As # 43 coordinates: [ 0.339692840000000, 0.064800120000000, 0.898949500000000 ] mass: 74.921600 - symbol: As # 44 coordinates: [ 0.660307160000000, 0.564800120000000, 0.601050500000000 ] mass: 74.921600 - symbol: As # 45 coordinates: [ 0.749388020000000, 0.842776300000000, 0.826645890000000 ] mass: 74.921600 - symbol: As # 46 coordinates: [ 0.250611980000000, 0.342776300000000, 0.673354110000000 ] mass: 74.921600 - symbol: As # 47 coordinates: [ 0.250611980000000, 0.157223700000000, 0.173354110000000 ] mass: 74.921600 - symbol: As # 48 coordinates: [ 0.749388020000000, 0.657223700000000, 0.326645890000000 ] mass: 74.921600 - symbol: As # 49 coordinates: [ 0.520053930000000, 0.466499790000000, 0.154461540000000 ] mass: 74.921600 - symbol: As # 50 coordinates: [ 0.479946070000000, 0.966499790000000, 0.345538460000000 ] mass: 74.921600 - symbol: As # 51 coordinates: [ 0.479946070000000, 0.533500210000000, 0.845538460000000 ] mass: 74.921600 - symbol: As # 52 coordinates: [ 0.520053930000000, 0.033500210000000, 0.654461540000000 ] mass: 74.921600 - symbol: As # 53 coordinates: [ 0.748507050000000, 0.217063050000000, 0.820311910000000 ] mass: 74.921600 - symbol: As # 54 coordinates: [ 0.251492950000000, 0.717063050000000, 0.679688090000000 ] mass: 74.921600 - symbol: As # 55 coordinates: [ 0.251492950000000, 0.782936950000000, 0.179688090000000 ] mass: 74.921600 - symbol: As # 56 coordinates: [ 0.748507050000000, 0.282936950000000, 0.320311910000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.076260997933886, 0.000000000000000, 0.000286410999429 ] # a* - [ 0.000000000000000, 0.150497187852439, 0.000000000000000 ] # b* - [ -0.000109968255711, 0.000000000000000, 0.069904437064619 ] # c*unit_cell: lattice: - [ 13.112785290000000, 0.000000000000000, 0.020628020000000 ] # a - [ 0.000000000000000, 6.644642430000000, 0.000000000000000 ] # b - [ -0.053725430000000, 0.000000000000000, 14.305159070000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.139716200000000, 0.957005980000000, 0.011856220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.860283800000000, 0.457005980000000, 0.488143780000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.860283800000000, 0.042994020000000, 0.988143780000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.139716200000000, 0.542994020000000, 0.511856220000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.654497680000000, 0.572137190000000, 0.975550510000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.345502320000000, 0.072137190000000, 0.524449490000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.345502320000000, 0.427862810000000, 0.024449490000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.654497680000000, 0.927862810000000, 0.475550510000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.917131630000000, 0.544764490000000, 0.890262840000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.082868370000000, 0.044764490000000, 0.609737160000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.082868370000000, 0.455235510000000, 0.109737160000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.917131630000000, 0.955235510000000, 0.390262840000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.435201370000000, 0.914463040000000, 0.090248880000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.564798630000000, 0.414463040000000, 0.409751120000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.564798630000000, 0.085536960000000, 0.909751120000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.435201370000000, 0.585536960000000, 0.590248880000000 ] mass: 22.989769 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.682518920000000, 0.276650950000000, 0.158866510000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.317481080000000, 0.776650950000000, 0.341133490000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.317481080000000, 0.723349050000000, 0.841133490000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.682518920000000, 0.223349050000000, 0.658866510000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.090727650000000, 0.780675410000000, 0.271896070000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.909272350000000, 0.280675410000000, 0.228103930000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.909272350000000, 0.219324590000000, 0.728103930000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.090727650000000, 0.719324590000000, 0.771896070000000 ] mass: 69.723000 reduced_to: 24 - symbol: Ga # 25 coordinates: [ 0.814286730000000, 0.754988600000000, 0.168126770000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.185713270000000, 0.254988600000000, 0.331873230000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 27 coordinates: [ 0.185713270000000, 0.245011400000000, 0.831873230000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.814286730000000, 0.745011400000000, 0.668126770000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.587380470000000, 0.758007010000000, 0.241677090000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.412619530000000, 0.258007010000000, 0.258322910000000 ] mass: 69.723000 reduced_to: 30 - symbol: Ga # 31 coordinates: [ 0.412619530000000, 0.241992990000000, 0.758322910000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.587380470000000, 0.741992990000000, 0.741677090000000 ] mass: 69.723000 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.971800370000000, 0.958256450000000, 0.167174180000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.028199630000000, 0.458256450000000, 0.332825820000000 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.028199630000000, 0.041743550000000, 0.832825820000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.971800370000000, 0.541743550000000, 0.667174180000000 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.840791940000000, 0.440601700000000, 0.083240240000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.159208060000000, 0.940601700000000, 0.416759760000000 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.159208060000000, 0.559398300000000, 0.916759760000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.840791940000000, 0.059398300000000, 0.583240240000000 ] mass: 74.921600 reduced_to: 40 - symbol: As # 41 coordinates: [ 0.660307160000000, 0.935199880000000, 0.101050500000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.339692840000000, 0.435199880000000, 0.398949500000000 ] mass: 74.921600 reduced_to: 42 - symbol: As # 43 coordinates: [ 0.339692840000000, 0.064800120000000, 0.898949500000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.660307160000000, 0.564800120000000, 0.601050500000000 ] mass: 74.921600 reduced_to: 44 - symbol: As # 45 coordinates: [ 0.749388020000000, 0.842776300000000, 0.826645890000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.250611980000000, 0.342776300000000, 0.673354110000000 ] mass: 74.921600 reduced_to: 46 - symbol: As # 47 coordinates: [ 0.250611980000000, 0.157223700000000, 0.173354110000000 ] mass: 74.921600 reduced_to: 47 - symbol: As # 48 coordinates: [ 0.749388020000000, 0.657223700000000, 0.326645890000000 ] mass: 74.921600 reduced_to: 48 - symbol: As # 49 coordinates: [ 0.520053930000000, 0.466499790000000, 0.154461540000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.479946070000000, 0.966499790000000, 0.345538460000000 ] mass: 74.921600 reduced_to: 50 - symbol: As # 51 coordinates: [ 0.479946070000000, 0.533500210000000, 0.845538460000000 ] mass: 74.921600 reduced_to: 51 - symbol: As # 52 coordinates: [ 0.520053930000000, 0.033500210000000, 0.654461540000000 ] mass: 74.921600 reduced_to: 52 - symbol: As # 53 coordinates: [ 0.748507050000000, 0.217063050000000, 0.820311910000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.251492950000000, 0.717063050000000, 0.679688090000000 ] mass: 74.921600 reduced_to: 54 - symbol: As # 55 coordinates: [ 0.251492950000000, 0.782936950000000, 0.179688090000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.748507050000000, 0.282936950000000, 0.320311910000000 ] mass: 74.921600 reduced_to: 56supercell: lattice: - [ 13.112785290000000, 0.000000000000000, 0.020628020000000 ] # a - [ 0.000000000000000, 13.289284860000000, 0.000000000000000 ] # b - [ -0.053725430000000, 0.000000000000000, 14.305159070000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.139716200000000, 0.478502990000000, 0.011856220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.139716200000000, 0.978502990000000, 0.011856220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.860283800000000, 0.228502990000000, 0.488143780000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.860283800000000, 0.728502990000000, 0.488143780000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.860283800000000, 0.021497010000000, 0.988143780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.860283800000000, 0.521497010000000, 0.988143780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.139716200000000, 0.271497010000000, 0.511856220000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.139716200000000, 0.771497010000000, 0.511856220000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.654497680000000, 0.286068595000000, 0.975550510000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.654497680000000, 0.786068595000000, 0.975550510000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.345502320000000, 0.036068595000000, 0.524449490000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.345502320000000, 0.536068595000000, 0.524449490000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.345502320000000, 0.213931405000000, 0.024449490000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.345502320000000, 0.713931405000000, 0.024449490000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.654497680000000, 0.463931405000000, 0.475550510000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.654497680000000, 0.963931405000000, 0.475550510000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.917131630000000, 0.272382245000000, 0.890262840000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.917131630000000, 0.772382245000000, 0.890262840000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.082868370000000, 0.022382245000000, 0.609737160000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.082868370000000, 0.522382245000000, 0.609737160000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.082868370000000, 0.227617755000000, 0.109737160000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.082868370000000, 0.727617755000000, 0.109737160000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.917131630000000, 0.477617755000000, 0.390262840000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.917131630000000, 0.977617755000000, 0.390262840000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.435201370000000, 0.457231520000000, 0.090248880000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.435201370000000, 0.957231520000000, 0.090248880000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.564798630000000, 0.207231520000000, 0.409751120000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.564798630000000, 0.707231520000000, 0.409751120000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.564798630000000, 0.042768480000000, 0.909751120000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.564798630000000, 0.542768480000000, 0.909751120000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.435201370000000, 0.292768480000000, 0.590248880000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.435201370000000, 0.792768480000000, 0.590248880000000 ] mass: 22.989769 reduced_to: 31 - symbol: Ga # 33 coordinates: [ 0.682518920000000, 0.138325475000000, 0.158866510000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.682518920000000, 0.638325475000000, 0.158866510000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.317481080000000, 0.388325475000000, 0.341133490000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 36 coordinates: [ 0.317481080000000, 0.888325475000000, 0.341133490000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 37 coordinates: [ 0.317481080000000, 0.361674525000000, 0.841133490000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.317481080000000, 0.861674525000000, 0.841133490000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 39 coordinates: [ 0.682518920000000, 0.111674525000000, 0.658866510000000 ] mass: 69.723000 reduced_to: 39 - symbol: Ga # 40 coordinates: [ 0.682518920000000, 0.611674525000000, 0.658866510000000 ] mass: 69.723000 reduced_to: 39 - symbol: Ga # 41 coordinates: [ 0.090727650000000, 0.390337705000000, 0.271896070000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 42 coordinates: [ 0.090727650000000, 0.890337705000000, 0.271896070000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 43 coordinates: [ 0.909272350000000, 0.140337705000000, 0.228103930000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 44 coordinates: [ 0.909272350000000, 0.640337705000000, 0.228103930000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 45 coordinates: [ 0.909272350000000, 0.109662295000000, 0.728103930000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 46 coordinates: [ 0.909272350000000, 0.609662295000000, 0.728103930000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 47 coordinates: [ 0.090727650000000, 0.359662295000000, 0.771896070000000 ] mass: 69.723000 reduced_to: 47 - symbol: Ga # 48 coordinates: [ 0.090727650000000, 0.859662295000000, 0.771896070000000 ] mass: 69.723000 reduced_to: 47 - 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