# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e846e02d-d670-4c91-b017-ed6132edecf6/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 Zn2TeCl2O3 / Pccn (56) / materials id 557130](https://mdr.nims.go.jp/datasets/7e4c05d1-c272-4fa9-90ae-e238bb3daeb4) ## 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: "Pccn" number: 56 Hall_symbol: "-P 2ab 2ac"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.452433600000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.436385059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.574584780000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.239122800000000, 0.473572250000000, 0.895424550000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.002960790000000, 0.389224480000000, 0.659306520000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.760877200000000, 0.973572250000000, 0.604575450000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.260877200000000, 0.026427750000000, 0.895424550000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.997039210000000, 0.889224480000000, 0.840693480000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.997039210000000, 0.610775520000000, 0.340693480000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.739122800000000, 0.973572250000000, 0.104575450000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.497039210000000, 0.110775520000000, 0.659306520000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.260877200000000, 0.473572250000000, 0.395424550000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.502960790000000, 0.610775520000000, 0.840693480000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.497039210000000, 0.389224480000000, 0.159306520000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.760877200000000, 0.526427750000000, 0.104575450000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.239122800000000, 0.026427750000000, 0.395424550000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.739122800000000, 0.526427750000000, 0.604575450000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.502960790000000, 0.889224480000000, 0.340693480000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.002960790000000, 0.110775520000000, 0.159306520000000 ] mass: 65.380000 - symbol: Te # 17 coordinates: [ 0.974211240000000, 0.900568930000000, 0.298303350000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.525788760000000, 0.900568930000000, 0.798303350000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.474211240000000, 0.400568930000000, 0.701696650000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.025788760000000, 0.400568930000000, 0.201696650000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.025788760000000, 0.099431070000000, 0.701696650000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.525788760000000, 0.599431070000000, 0.298303350000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.474211240000000, 0.099431070000000, 0.201696650000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.974211240000000, 0.599431070000000, 0.798303350000000 ] mass: 127.600000 - symbol: Cl # 25 coordinates: [ 0.076091900000000, 0.214472500000000, 0.335560410000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.206380440000000, 0.621504460000000, 0.421313600000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.923908100000000, 0.714472500000000, 0.164439590000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.293619560000000, 0.878495540000000, 0.421313600000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.423908100000000, 0.214472500000000, 0.835560410000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.576091900000000, 0.714472500000000, 0.664439590000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.423908100000000, 0.285527500000000, 0.335560410000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.793619560000000, 0.121504460000000, 0.078686400000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.923908100000000, 0.785527500000000, 0.664439590000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.576091900000000, 0.785527500000000, 0.164439590000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.793619560000000, 0.378495540000000, 0.578686400000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.706380440000000, 0.378495540000000, 0.078686400000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.076091900000000, 0.285527500000000, 0.835560410000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.293619560000000, 0.621504460000000, 0.921313600000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.206380440000000, 0.878495540000000, 0.921313600000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.706380440000000, 0.121504460000000, 0.578686400000000 ] mass: 35.453000 - symbol: O # 41 coordinates: [ 0.557137410000000, 0.987848700000000, 0.189748550000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.415351710000000, 0.416368270000000, 0.936313110000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.308683270000000, 0.059636530000000, 0.141092910000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.442862590000000, 0.487848700000000, 0.310251450000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.691316730000000, 0.940363470000000, 0.858907090000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.808683270000000, 0.559636530000000, 0.858907090000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.584648290000000, 0.916368270000000, 0.563686890000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.057137410000000, 0.487848700000000, 0.810251450000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.191316730000000, 0.440363470000000, 0.141092910000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.808683270000000, 0.940363470000000, 0.358907090000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.915351710000000, 0.916368270000000, 0.063686890000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.084648290000000, 0.083631730000000, 0.936313110000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.557137410000000, 0.512151300000000, 0.689748550000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.691316730000000, 0.559636530000000, 0.358907090000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.584648290000000, 0.583631730000000, 0.063686890000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.057137410000000, 0.012151300000000, 0.310251450000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.308683270000000, 0.440363470000000, 0.641092910000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.191316730000000, 0.059636530000000, 0.641092910000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.442862590000000, 0.012151300000000, 0.810251450000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.942862590000000, 0.987848700000000, 0.689748550000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.942862590000000, 0.512151300000000, 0.189748550000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.084648290000000, 0.416368270000000, 0.436313110000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.915351710000000, 0.583631730000000, 0.563686890000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.415351710000000, 0.083631730000000, 0.436313110000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.095671499888791, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.064782006675337, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132020437957261 ] # c*unit_cell: lattice: - [ 10.452433600000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.436385059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.574584780000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.239122800000000, 0.473572250000000, 0.895424550000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.002960790000000, 0.389224480000000, 0.659306520000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.760877200000000, 0.973572250000000, 0.604575450000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.260877200000000, 0.026427750000000, 0.895424550000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.997039210000000, 0.889224480000000, 0.840693480000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.997039210000000, 0.610775520000000, 0.340693480000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.739122800000000, 0.973572250000000, 0.104575450000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.497039210000000, 0.110775520000000, 0.659306520000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.260877200000000, 0.473572250000000, 0.395424550000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.502960790000000, 0.610775520000000, 0.840693480000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.497039210000000, 0.389224480000000, 0.159306520000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.760877200000000, 0.526427750000000, 0.104575450000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.239122800000000, 0.026427750000000, 0.395424550000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.739122800000000, 0.526427750000000, 0.604575450000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.502960790000000, 0.889224480000000, 0.340693480000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.002960790000000, 0.110775520000000, 0.159306520000000 ] mass: 65.380000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.974211240000000, 0.900568930000000, 0.298303350000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.525788760000000, 0.900568930000000, 0.798303350000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.474211240000000, 0.400568930000000, 0.701696650000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.025788760000000, 0.400568930000000, 0.201696650000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.025788760000000, 0.099431070000000, 0.701696650000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.525788760000000, 0.599431070000000, 0.298303350000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.474211240000000, 0.099431070000000, 0.201696650000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.974211240000000, 0.599431070000000, 0.798303350000000 ] mass: 127.600000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.076091900000000, 0.214472500000000, 0.335560410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.206380440000000, 0.621504460000000, 0.421313600000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.923908100000000, 0.714472500000000, 0.164439590000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.293619560000000, 0.878495540000000, 0.421313600000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.423908100000000, 0.214472500000000, 0.835560410000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.576091900000000, 0.714472500000000, 0.664439590000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.423908100000000, 0.285527500000000, 0.335560410000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.793619560000000, 0.121504460000000, 0.078686400000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.923908100000000, 0.785527500000000, 0.664439590000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.576091900000000, 0.785527500000000, 0.164439590000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.793619560000000, 0.378495540000000, 0.578686400000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.706380440000000, 0.378495540000000, 0.078686400000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.076091900000000, 0.285527500000000, 0.835560410000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.293619560000000, 0.621504460000000, 0.921313600000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.206380440000000, 0.878495540000000, 0.921313600000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.706380440000000, 0.121504460000000, 0.578686400000000 ] mass: 35.453000 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.557137410000000, 0.987848700000000, 0.189748550000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.415351710000000, 0.416368270000000, 0.936313110000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.308683270000000, 0.059636530000000, 0.141092910000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.442862590000000, 0.487848700000000, 0.310251450000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.691316730000000, 0.940363470000000, 0.858907090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.808683270000000, 0.559636530000000, 0.858907090000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.584648290000000, 0.916368270000000, 0.563686890000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.057137410000000, 0.487848700000000, 0.810251450000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.191316730000000, 0.440363470000000, 0.141092910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.808683270000000, 0.940363470000000, 0.358907090000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.915351710000000, 0.916368270000000, 0.063686890000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.084648290000000, 0.083631730000000, 0.936313110000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.557137410000000, 0.512151300000000, 0.689748550000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.691316730000000, 0.559636530000000, 0.358907090000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.584648290000000, 0.583631730000000, 0.063686890000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.057137410000000, 0.012151300000000, 0.310251450000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.308683270000000, 0.440363470000000, 0.641092910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.191316730000000, 0.059636530000000, 0.641092910000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.442862590000000, 0.012151300000000, 0.810251450000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.942862590000000, 0.987848700000000, 0.689748550000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.942862590000000, 0.512151300000000, 0.189748550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.084648290000000, 0.416368270000000, 0.436313110000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.915351710000000, 0.583631730000000, 0.563686890000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.415351710000000, 0.083631730000000, 0.436313110000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 10.452433600000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.436385059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.149169560000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.239122800000000, 0.473572250000000, 0.447712275000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.239122800000000, 0.473572250000000, 0.947712275000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.002960790000000, 0.389224480000000, 0.329653260000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.002960790000000, 0.389224480000000, 0.829653260000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 5 coordinates: [ 0.760877200000000, 0.973572250000000, 0.302287725000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.760877200000000, 0.973572250000000, 0.802287725000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.260877200000000, 0.026427750000000, 0.447712275000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.260877200000000, 0.026427750000000, 0.947712275000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.997039210000000, 0.889224480000000, 0.420346740000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.997039210000000, 0.889224480000000, 0.920346740000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.997039210000000, 0.610775520000000, 0.170346740000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.997039210000000, 0.610775520000000, 0.670346740000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 13 coordinates: [ 0.739122800000000, 0.973572250000000, 0.052287725000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.739122800000000, 0.973572250000000, 0.552287725000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.497039210000000, 0.110775520000000, 0.329653260000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.497039210000000, 0.110775520000000, 0.829653260000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 17 coordinates: [ 0.260877200000000, 0.473572250000000, 0.197712275000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.260877200000000, 0.473572250000000, 0.697712275000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.502960790000000, 0.610775520000000, 0.420346740000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.502960790000000, 0.610775520000000, 0.920346740000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.497039210000000, 0.389224480000000, 0.079653260000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.497039210000000, 0.389224480000000, 0.579653260000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.760877200000000, 0.526427750000000, 0.052287725000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.760877200000000, 0.526427750000000, 0.552287725000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 25 coordinates: [ 0.239122800000000, 0.026427750000000, 0.197712275000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.239122800000000, 0.026427750000000, 0.697712275000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.739122800000000, 0.526427750000000, 0.302287725000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.739122800000000, 0.526427750000000, 0.802287725000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 29 coordinates: [ 0.502960790000000, 0.889224480000000, 0.170346740000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.502960790000000, 0.889224480000000, 0.670346740000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.002960790000000, 0.110775520000000, 0.079653260000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.002960790000000, 0.110775520000000, 0.579653260000000 ] mass: 65.380000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.974211240000000, 0.900568930000000, 0.149151675000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.974211240000000, 0.900568930000000, 0.649151675000000 ] mass: 127.600000 reduced_to: 33 - 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