# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6639fd8c-4b7e-4895-a551-933fb283360f/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 Zn3(PO4)2 / P2_1/c (14) / materials id 972439](https://mdr.nims.go.jp/datasets/a635d4fb-7980-475e-bc4b-5817b8e9ed75) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.901864530000000, 0.000000000000000, -0.042431140000000 ] # a - [ 0.000000000000000, 9.211390639999999, 0.000000000000000 ] # b - [ -4.875393540000000, 0.000000000000000, 6.489877500000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.670564500000000, 0.629845110000000, 0.660721900000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.329435500000000, 0.129845110000000, 0.839278100000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.329435500000000, 0.370154890000000, 0.339278100000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.670564500000000, 0.870154890000000, 0.160721900000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: P # 7 coordinates: [ 0.836757770000000, 0.316018290000000, 0.838407670000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.163242230000000, 0.816018290000000, 0.661592330000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.163242230000000, 0.683981710000000, 0.161592330000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.836757770000000, 0.183981710000000, 0.338407670000000 ] mass: 30.973762 - symbol: O # 11 coordinates: [ 0.892191690000000, 0.158060590000000, 0.801801170000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.107808310000000, 0.658060590000000, 0.698198830000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.107808310000000, 0.841939410000000, 0.198198830000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.892191690000000, 0.341939410000000, 0.301801170000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.716473150000000, 0.413578490000000, 0.650129440000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.283526850000000, 0.913578490000000, 0.849870560000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.283526850000000, 0.586421510000000, 0.349870560000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.716473150000000, 0.086421510000000, 0.150129440000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.557799590000000, 0.321185080000000, 0.873861910000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.442200410000000, 0.821185080000000, 0.626138090000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.442200410000000, 0.678814920000000, 0.126138090000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.557799590000000, 0.178814920000000, 0.373861910000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.182017920000000, 0.378725690000000, 0.031800520000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.817982080000000, 0.878725690000000, 0.468199480000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.817982080000000, 0.621274310000000, 0.968199480000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.182017920000000, 0.121274310000000, 0.531800520000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.205339274275438, 0.000000000000000, 0.154257113683695 ] # a* - [ 0.000000000000000, 0.108561241085309, 0.000000000000000 ] # b* - [ 0.001342518328625, 0.000000000000000, 0.155094653972546 ] # c*unit_cell: lattice: - [ 4.901864530000000, 0.000000000000000, -0.042431140000000 ] # a - [ 0.000000000000000, 9.211390639999999, 0.000000000000000 ] # b - [ -4.875393540000000, 0.000000000000000, 6.489877500000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.670564500000000, 0.629845110000000, 0.660721900000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.329435500000000, 0.129845110000000, 0.839278100000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.329435500000000, 0.370154890000000, 0.339278100000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.670564500000000, 0.870154890000000, 0.160721900000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.836757770000000, 0.316018290000000, 0.838407670000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.163242230000000, 0.816018290000000, 0.661592330000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.163242230000000, 0.683981710000000, 0.161592330000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.836757770000000, 0.183981710000000, 0.338407670000000 ] mass: 30.973762 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.892191690000000, 0.158060590000000, 0.801801170000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.107808310000000, 0.658060590000000, 0.698198830000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.107808310000000, 0.841939410000000, 0.198198830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.892191690000000, 0.341939410000000, 0.301801170000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.716473150000000, 0.413578490000000, 0.650129440000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.283526850000000, 0.913578490000000, 0.849870560000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.283526850000000, 0.586421510000000, 0.349870560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.716473150000000, 0.086421510000000, 0.150129440000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.557799590000000, 0.321185080000000, 0.873861910000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.442200410000000, 0.821185080000000, 0.626138090000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.442200410000000, 0.678814920000000, 0.126138090000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.557799590000000, 0.178814920000000, 0.373861910000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.182017920000000, 0.378725690000000, 0.031800520000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.817982080000000, 0.878725690000000, 0.468199480000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.817982080000000, 0.621274310000000, 0.968199480000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.182017920000000, 0.121274310000000, 0.531800520000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 9.803729060000000, 0.000000000000000, -0.084862280000000 ] # a - [ 0.000000000000000, 9.211390639999999, 0.000000000000000 ] # b - [ -9.750787080000000, 0.000000000000000, 12.979755000000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.335282250000000, 0.629845110000000, 0.330360950000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.835282250000000, 0.629845110000000, 0.330360950000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.335282250000000, 0.629845110000000, 0.830360950000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.835282250000000, 0.629845110000000, 0.830360950000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.164717750000000, 0.129845110000000, 0.419639050000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.664717750000000, 0.129845110000000, 0.419639050000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.164717750000000, 0.129845110000000, 0.919639050000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.664717750000000, 0.129845110000000, 0.919639050000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.164717750000000, 0.370154890000000, 0.169639050000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.664717750000000, 0.370154890000000, 0.169639050000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.164717750000000, 0.370154890000000, 0.669639050000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.664717750000000, 0.370154890000000, 0.669639050000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.335282250000000, 0.870154890000000, 0.080360950000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.835282250000000, 0.870154890000000, 0.080360950000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.335282250000000, 0.870154890000000, 0.580360950000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.835282250000000, 0.870154890000000, 0.580360950000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.418378885000000, 0.316018290000000, 0.419203835000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.918378885000000, 0.316018290000000, 0.419203835000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.418378885000000, 0.316018290000000, 0.919203835000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.918378885000000, 0.316018290000000, 0.919203835000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.081621115000000, 0.816018290000000, 0.330796165000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.581621115000000, 0.816018290000000, 0.330796165000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.081621115000000, 0.816018290000000, 0.830796165000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.581621115000000, 0.816018290000000, 0.830796165000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.081621115000000, 0.683981710000000, 0.080796165000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.581621115000000, 0.683981710000000, 0.080796165000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.081621115000000, 0.683981710000000, 0.580796165000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.581621115000000, 0.683981710000000, 0.580796165000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.418378885000000, 0.183981710000000, 0.169203835000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.918378885000000, 0.183981710000000, 0.169203835000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.418378885000000, 0.183981710000000, 0.669203835000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.918378885000000, 0.183981710000000, 0.669203835000000 ] mass: 30.973762 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.446095845000000, 0.158060590000000, 0.400900585000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.946095845000000, 0.158060590000000, 0.400900585000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.446095845000000, 0.158060590000000, 0.900900585000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.946095845000000, 0.158060590000000, 0.900900585000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.053904155000000, 0.658060590000000, 0.349099415000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.553904155000000, 0.658060590000000, 0.349099415000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.053904155000000, 0.658060590000000, 0.849099415000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.553904155000000, 0.658060590000000, 0.849099415000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.053904155000000, 0.841939410000000, 0.099099415000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.553904155000000, 0.841939410000000, 0.099099415000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.053904155000000, 0.841939410000000, 0.599099415000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.553904155000000, 0.841939410000000, 0.599099415000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.446095845000000, 0.341939410000000, 0.150900585000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.946095845000000, 0.341939410000000, 0.150900585000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.446095845000000, 0.341939410000000, 0.650900585000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.946095845000000, 0.341939410000000, 0.650900585000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.358236575000000, 0.413578490000000, 0.325064720000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.858236575000000, 0.413578490000000, 0.325064720000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.358236575000000, 0.413578490000000, 0.825064720000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.858236575000000, 0.413578490000000, 0.825064720000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.141763425000000, 0.913578490000000, 0.424935280000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.641763425000000, 0.913578490000000, 0.424935280000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.141763425000000, 0.913578490000000, 0.924935280000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.641763425000000, 0.913578490000000, 0.924935280000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.141763425000000, 0.586421510000000, 0.174935280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.641763425000000, 0.586421510000000, 0.174935280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.141763425000000, 0.586421510000000, 0.674935280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.641763425000000, 0.586421510000000, 0.674935280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.358236575000000, 0.086421510000000, 0.075064720000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.858236575000000, 0.086421510000000, 0.075064720000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.358236575000000, 0.086421510000000, 0.575064720000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.858236575000000, 0.086421510000000, 0.575064720000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.278899795000000, 0.321185080000000, 0.436930955000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.778899795000000, 0.321185080000000, 0.436930955000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.278899795000000, 0.321185080000000, 0.936930955000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.778899795000000, 0.321185080000000, 0.936930955000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.221100205000000, 0.821185080000000, 0.313069045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.721100205000000, 0.821185080000000, 0.313069045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.221100205000000, 0.821185080000000, 0.813069045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.721100205000000, 0.821185080000000, 0.813069045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.221100205000000, 0.678814920000000, 0.063069045000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.721100205000000, 0.678814920000000, 0.063069045000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.221100205000000, 0.678814920000000, 0.563069045000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.721100205000000, 0.678814920000000, 0.563069045000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.278899795000000, 0.178814920000000, 0.186930955000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.778899795000000, 0.178814920000000, 0.186930955000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.278899795000000, 0.178814920000000, 0.686930955000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.778899795000000, 0.178814920000000, 0.686930955000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.091008960000000, 0.378725690000000, 0.015900260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.591008960000000, 0.378725690000000, 0.015900260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.091008960000000, 0.378725690000000, 0.515900260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.591008960000000, 0.378725690000000, 0.515900260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.408991040000000, 0.878725690000000, 0.234099740000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.908991040000000, 0.878725690000000, 0.234099740000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.408991040000000, 0.878725690000000, 0.734099740000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.908991040000000, 0.878725690000000, 0.734099740000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.408991040000000, 0.621274310000000, 0.484099740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.908991040000000, 0.621274310000000, 0.484099740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.408991040000000, 0.621274310000000, 0.984099740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.908991040000000, 0.621274310000000, 0.984099740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.091008960000000, 0.121274310000000, 0.265900260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.591008960000000, 0.121274310000000, 0.265900260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.091008960000000, 0.121274310000000, 0.765900260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.591008960000000, 0.121274310000000, 0.765900260000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Zn) - [ 2.133722650000000, -0.243401240000000, -0.000299350000000 ] - [ -0.021716510000000, 2.319932750000000, -0.001404080000000 ] - [ -0.006684930000000, -0.087813570000000, 2.517202750000000 ]- # 2 (Zn) - [ 2.133722650000000, 0.243401240000000, -0.000299350000000 ] - [ 0.021716510000000, 2.319932750000000, 0.001404080000000 ] - [ -0.006684930000000, 0.087813570000000, 2.517202750000000 ]- # 3 (Zn) - [ 2.133722650000000, -0.243401240000000, -0.000299350000000 ] - [ -0.021716510000000, 2.319932750000000, -0.001404080000000 ] - [ -0.006684930000000, -0.087813570000000, 2.517202750000000 ]- # 4 (Zn) - [ 2.133722650000000, 0.243401240000000, -0.000299350000000 ] - [ 0.021716510000000, 2.319932750000000, 0.001404080000000 ] - [ -0.006684930000000, 0.087813570000000, 2.517202750000000 ]- # 5 (Zn) - [ 2.618588620000000, 0.155115090000000, -0.194148860000000 ] - [ 0.001015840000000, 2.767340890000000, 0.265330580000000 ] - [ 0.023400500000000, -0.048218950000000, 1.925010160000000 ]- # 6 (Zn) - [ 2.618588620000000, -0.155115090000000, -0.194148860000000 ] - [ -0.001015840000000, 2.767340890000000, -0.265330580000000 ] - [ 0.023400500000000, 0.048218950000000, 1.925010160000000 ]- # 7 (P) - 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