# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13bc734b-3a78-4b26-92aa-04cbd5577633/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 Na5GeAs3 / P2_1/c (14) / materials id 16861](https://mdr.nims.go.jp/datasets/a9233f2e-6597-42c2-9c2a-5e54e236b8a2) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.285138720000001, 0.000000000000000, 0.006501410000000 ] # a - [ 0.000000000000000, 7.476621030000000, 0.000000000000000 ] # b - [ -8.269108680000000, 0.000000000000000, 13.336374650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.919783330000000, 0.503712040000000, 0.742275220000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.080216670000000, 0.003712040000000, 0.757724780000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.080216670000000, 0.496287960000000, 0.257724780000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.919783330000000, 0.996287960000000, 0.242275220000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.584821840000000, 0.963938400000000, 0.914261940000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.415178160000000, 0.463938400000000, 0.585738060000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.415178160000000, 0.036061600000000, 0.085738060000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.584821840000000, 0.536061600000000, 0.414261940000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.738973930000000, 0.481834020000000, 0.912674900000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.261026070000000, 0.981834020000000, 0.587325100000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.261026070000000, 0.518165980000000, 0.087325100000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.738973930000000, 0.018165980000000, 0.412674900000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.003943060000000, 0.336315540000000, 0.580473820000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.996056940000000, 0.836315540000000, 0.919526180000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.996056940000000, 0.663684460000000, 0.419526180000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.003943060000000, 0.163684460000000, 0.080473820000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.685831510000000, 0.146942740000000, 0.758002590000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.314168490000000, 0.646942740000000, 0.741997410000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.314168490000000, 0.853057260000000, 0.241997410000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.685831510000000, 0.353057260000000, 0.258002590000000 ] mass: 22.989769 - symbol: Ge # 21 coordinates: [ 0.342677310000000, 0.143987370000000, 0.412052260000000 ] mass: 72.640000 - symbol: Ge # 22 coordinates: [ 0.657322690000000, 0.643987370000000, 0.087947740000000 ] mass: 72.640000 - symbol: Ge # 23 coordinates: [ 0.657322690000000, 0.856012630000000, 0.587947740000000 ] mass: 72.640000 - symbol: Ge # 24 coordinates: [ 0.342677310000000, 0.356012630000000, 0.912052260000000 ] mass: 72.640000 - symbol: As # 25 coordinates: [ 0.073039130000000, 0.234305160000000, 0.917862870000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.926960870000000, 0.734305160000000, 0.582137130000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.926960870000000, 0.765694840000000, 0.082137130000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.073039130000000, 0.265694840000000, 0.417862870000000 ] mass: 74.921600 - symbol: As # 29 coordinates: [ 0.359968000000000, 0.258617550000000, 0.768778810000000 ] mass: 74.921600 - 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[ 8.285138720000001, 0.000000000000000, 0.006501410000000 ] # a - [ 0.000000000000000, 7.476621030000000, 0.000000000000000 ] # b - [ -8.269108680000000, 0.000000000000000, 13.336374650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.919783330000000, 0.503712040000000, 0.742275220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.080216670000000, 0.003712040000000, 0.757724780000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.080216670000000, 0.496287960000000, 0.257724780000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.919783330000000, 0.996287960000000, 0.242275220000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.584821840000000, 0.963938400000000, 0.914261940000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.415178160000000, 0.463938400000000, 0.585738060000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.415178160000000, 0.036061600000000, 0.085738060000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.584821840000000, 0.536061600000000, 0.414261940000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.738973930000000, 0.481834020000000, 0.912674900000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.261026070000000, 0.981834020000000, 0.587325100000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.261026070000000, 0.518165980000000, 0.087325100000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.738973930000000, 0.018165980000000, 0.412674900000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.003943060000000, 0.336315540000000, 0.580473820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.996056940000000, 0.836315540000000, 0.919526180000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.996056940000000, 0.663684460000000, 0.419526180000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.003943060000000, 0.163684460000000, 0.080473820000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.685831510000000, 0.146942740000000, 0.758002590000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.314168490000000, 0.646942740000000, 0.741997410000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.314168490000000, 0.853057260000000, 0.241997410000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.685831510000000, 0.353057260000000, 0.258002590000000 ] mass: 22.989769 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.342677310000000, 0.143987370000000, 0.412052260000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.657322690000000, 0.643987370000000, 0.087947740000000 ] mass: 72.640000 reduced_to: 22 - symbol: Ge # 23 coordinates: [ 0.657322690000000, 0.856012630000000, 0.587947740000000 ] mass: 72.640000 reduced_to: 23 - symbol: Ge # 24 coordinates: [ 0.342677310000000, 0.356012630000000, 0.912052260000000 ] mass: 72.640000 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.073039130000000, 0.234305160000000, 0.917862870000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.926960870000000, 0.734305160000000, 0.582137130000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.926960870000000, 0.765694840000000, 0.082137130000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.073039130000000, 0.265694840000000, 0.417862870000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.359968000000000, 0.258617550000000, 0.768778810000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.640032000000000, 0.758617550000000, 0.731221190000000 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.640032000000000, 0.741382450000000, 0.231221190000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.359968000000000, 0.241382450000000, 0.268778810000000 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.660156590000000, 0.190832070000000, 0.567116840000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.339843410000000, 0.690832070000000, 0.932883160000000 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.339843410000000, 0.809167930000000, 0.432883160000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.660156590000000, 0.309167930000000, 0.067116840000000 ] mass: 74.921600 reduced_to: 36supercell: lattice: - [ 16.570277440000002, 0.000000000000000, 0.013002820000000 ] # a - [ 0.000000000000000, 14.953242059999999, 0.000000000000000 ] # b - [ -8.269108680000000, 0.000000000000000, 13.336374650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.459891665000000, 0.251856020000000, 0.742275220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.959891665000000, 0.251856020000000, 0.742275220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.459891665000000, 0.751856020000000, 0.742275220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.959891665000000, 0.751856020000000, 0.742275220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.040108335000000, 0.001856020000000, 0.757724780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.540108335000000, 0.001856020000000, 0.757724780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.040108335000000, 0.501856020000000, 0.757724780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.540108335000000, 0.501856020000000, 0.757724780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.040108335000000, 0.248143980000000, 0.257724780000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.540108335000000, 0.248143980000000, 0.257724780000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.040108335000000, 0.748143980000000, 0.257724780000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.540108335000000, 0.748143980000000, 0.257724780000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.459891665000000, 0.498143980000000, 0.242275220000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.959891665000000, 0.498143980000000, 0.242275220000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.459891665000000, 0.998143980000000, 0.242275220000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.959891665000000, 0.998143980000000, 0.242275220000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.292410920000000, 0.481969200000000, 0.914261940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.792410920000000, 0.481969200000000, 0.914261940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.292410920000000, 0.981969200000000, 0.914261940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.792410920000000, 0.981969200000000, 0.914261940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.207589080000000, 0.231969200000000, 0.585738060000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.707589080000000, 0.231969200000000, 0.585738060000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.207589080000000, 0.731969200000000, 0.585738060000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.707589080000000, 0.731969200000000, 0.585738060000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.207589080000000, 0.018030800000000, 0.085738060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.707589080000000, 0.018030800000000, 0.085738060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.207589080000000, 0.518030800000000, 0.085738060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.707589080000000, 0.518030800000000, 0.085738060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.292410920000000, 0.268030800000000, 0.414261940000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.792410920000000, 0.268030800000000, 0.414261940000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.292410920000000, 0.768030800000000, 0.414261940000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.792410920000000, 0.768030800000000, 0.414261940000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.369486965000000, 0.240917010000000, 0.912674900000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.869486965000000, 0.240917010000000, 0.912674900000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.369486965000000, 0.740917010000000, 0.912674900000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.869486965000000, 0.740917010000000, 0.912674900000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.130513035000000, 0.490917010000000, 0.587325100000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.630513035000000, 0.490917010000000, 0.587325100000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.130513035000000, 0.990917010000000, 0.587325100000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.630513035000000, 0.990917010000000, 0.587325100000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.130513035000000, 0.259082990000000, 0.087325100000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.630513035000000, 0.259082990000000, 0.087325100000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.130513035000000, 0.759082990000000, 0.087325100000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.630513035000000, 0.759082990000000, 0.087325100000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.369486965000000, 0.009082990000000, 0.412674900000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.869486965000000, 0.009082990000000, 0.412674900000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.369486965000000, 0.509082990000000, 0.412674900000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.869486965000000, 0.509082990000000, 0.412674900000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.001971530000000, 0.168157770000000, 0.580473820000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.501971530000000, 0.168157770000000, 0.580473820000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.001971530000000, 0.668157770000000, 0.580473820000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.501971530000000, 0.668157770000000, 0.580473820000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.498028470000000, 0.418157770000000, 0.919526180000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.998028470000000, 0.418157770000000, 0.919526180000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.498028470000000, 0.918157770000000, 0.919526180000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.998028470000000, 0.918157770000000, 0.919526180000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.498028470000000, 0.331842230000000, 0.419526180000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.998028470000000, 0.331842230000000, 0.419526180000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.498028470000000, 0.831842230000000, 0.419526180000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.998028470000000, 0.831842230000000, 0.419526180000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.001971530000000, 0.081842230000000, 0.080473820000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.501971530000000, 0.081842230000000, 0.080473820000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.001971530000000, 0.581842230000000, 0.080473820000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.501971530000000, 0.581842230000000, 0.080473820000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.342915755000000, 0.073471370000000, 0.758002590000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.842915755000000, 0.073471370000000, 0.758002590000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.342915755000000, 0.573471370000000, 0.758002590000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.842915755000000, 0.573471370000000, 0.758002590000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.157084245000000, 0.323471370000000, 0.741997410000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.657084245000000, 0.323471370000000, 0.741997410000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.157084245000000, 0.823471370000000, 0.741997410000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.657084245000000, 0.823471370000000, 0.741997410000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.157084245000000, 0.426528630000000, 0.241997410000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.657084245000000, 0.426528630000000, 0.241997410000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.157084245000000, 0.926528630000000, 0.241997410000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.657084245000000, 0.926528630000000, 0.241997410000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.342915755000000, 0.176528630000000, 0.258002590000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.842915755000000, 0.176528630000000, 0.258002590000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.342915755000000, 0.676528630000000, 0.258002590000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.842915755000000, 0.676528630000000, 0.258002590000000 ] mass: 22.989769 reduced_to: 77 - symbol: Ge # 81 coordinates: [ 0.171338655000000, 0.071993685000000, 0.412052260000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.671338655000000, 0.071993685000000, 0.412052260000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.171338655000000, 0.571993685000000, 0.412052260000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.671338655000000, 0.571993685000000, 0.412052260000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 85 coordinates: [ 0.328661345000000, 0.321993685000000, 0.087947740000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 86 coordinates: [ 0.828661345000000, 0.321993685000000, 0.087947740000000 ] mass: 72.640000 reduced_to: 85 - 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