# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c7cf4a3-ff83-4cb6-aa69-985ad8d05aba/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 Mg3(PO4)2 / P2_1/c (14) / materials id 560623](https://mdr.nims.go.jp/datasets/66d57fb4-a8b1-40b0-85c7-7ed0ab886732) ## 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: - [ 5.912498760000000, 0.000000000000000, -0.013314240000000 ] # a - [ 0.000000000000000, 4.747646070000000, 0.000000000000000 ] # b - [ -0.081434460000000, 0.000000000000000, 10.233258850000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.238922420000000, 0.488859290000000, 0.777376460000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.761077580000000, 0.988859290000000, 0.722623540000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.238922420000000, 0.011140710000000, 0.277376460000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.761077580000000, 0.511140710000000, 0.222623540000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: P # 7 coordinates: [ 0.743666260000000, 0.073962010000000, 0.402645530000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.256333740000000, 0.573962010000000, 0.097354470000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.256333740000000, 0.926037990000000, 0.597354470000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.743666260000000, 0.426037990000000, 0.902645530000000 ] mass: 30.973762 - symbol: O # 11 coordinates: [ 0.275527410000000, 0.252093440000000, 0.104576240000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.743329430000000, 0.313502460000000, 0.044319430000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.724472590000000, 0.747906560000000, 0.895423760000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.467963810000000, 0.769611040000000, 0.662010640000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.941539970000000, 0.189480860000000, 0.322137740000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.941539970000000, 0.310519140000000, 0.822137740000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.058460030000000, 0.689480860000000, 0.177862260000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.256670570000000, 0.686497540000000, 0.955680570000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.256670570000000, 0.813502460000000, 0.455680570000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.058460030000000, 0.810519140000000, 0.677862260000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.467963810000000, 0.730388960000000, 0.162010640000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.724472590000000, 0.752093440000000, 0.395423760000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.532036190000000, 0.269611040000000, 0.837989360000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.532036190000000, 0.230388960000000, 0.337989360000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.275527410000000, 0.247906560000000, 0.604576240000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.743329430000000, 0.186497540000000, 0.544319430000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.169136258793244, 0.000000000000000, 0.001345956366700 ] # a* - [ 0.000000000000000, 0.210630696824458, 0.000000000000000 ] # b* - [ 0.000220059003225, 0.000000000000000, 0.097722332156789 ] # c*unit_cell: lattice: - [ 5.912498760000000, 0.000000000000000, -0.013314240000000 ] # a - [ 0.000000000000000, 4.747646070000000, 0.000000000000000 ] # b - [ -0.081434460000000, 0.000000000000000, 10.233258850000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.238922420000000, 0.488859290000000, 0.777376460000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.761077580000000, 0.988859290000000, 0.722623540000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.238922420000000, 0.011140710000000, 0.277376460000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.761077580000000, 0.511140710000000, 0.222623540000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.743666260000000, 0.073962010000000, 0.402645530000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.256333740000000, 0.573962010000000, 0.097354470000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.256333740000000, 0.926037990000000, 0.597354470000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.743666260000000, 0.426037990000000, 0.902645530000000 ] mass: 30.973762 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.275527410000000, 0.252093440000000, 0.104576240000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.743329430000000, 0.313502460000000, 0.044319430000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.724472590000000, 0.747906560000000, 0.895423760000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.467963810000000, 0.769611040000000, 0.662010640000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.941539970000000, 0.189480860000000, 0.322137740000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.941539970000000, 0.310519140000000, 0.822137740000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.058460030000000, 0.689480860000000, 0.177862260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.256670570000000, 0.686497540000000, 0.955680570000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.256670570000000, 0.813502460000000, 0.455680570000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.058460030000000, 0.810519140000000, 0.677862260000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.467963810000000, 0.730388960000000, 0.162010640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.724472590000000, 0.752093440000000, 0.395423760000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.532036190000000, 0.269611040000000, 0.837989360000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.532036190000000, 0.230388960000000, 0.337989360000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.275527410000000, 0.247906560000000, 0.604576240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.743329430000000, 0.186497540000000, 0.544319430000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 11.824997520000000, 0.000000000000000, -0.026628480000000 ] # a - [ 0.000000000000000, 9.495292140000000, 0.000000000000000 ] # b - [ -0.081434460000000, 0.000000000000000, 10.233258850000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.119461210000000, 0.244429645000000, 0.777376460000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.619461210000000, 0.244429645000000, 0.777376460000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.119461210000000, 0.744429645000000, 0.777376460000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.619461210000000, 0.744429645000000, 0.777376460000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.380538790000000, 0.494429645000000, 0.722623540000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.880538790000000, 0.494429645000000, 0.722623540000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.380538790000000, 0.994429645000000, 0.722623540000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.880538790000000, 0.994429645000000, 0.722623540000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.119461210000000, 0.005570355000000, 0.277376460000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.619461210000000, 0.005570355000000, 0.277376460000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.119461210000000, 0.505570355000000, 0.277376460000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.619461210000000, 0.505570355000000, 0.277376460000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.380538790000000, 0.255570355000000, 0.222623540000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.880538790000000, 0.255570355000000, 0.222623540000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.380538790000000, 0.755570355000000, 0.222623540000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.880538790000000, 0.755570355000000, 0.222623540000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.371833130000000, 0.036981005000000, 0.402645530000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.871833130000000, 0.036981005000000, 0.402645530000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.371833130000000, 0.536981005000000, 0.402645530000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.871833130000000, 0.536981005000000, 0.402645530000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.128166870000000, 0.286981005000000, 0.097354470000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.628166870000000, 0.286981005000000, 0.097354470000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.128166870000000, 0.786981005000000, 0.097354470000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.628166870000000, 0.786981005000000, 0.097354470000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.128166870000000, 0.463018995000000, 0.597354470000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.628166870000000, 0.463018995000000, 0.597354470000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.128166870000000, 0.963018995000000, 0.597354470000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.628166870000000, 0.963018995000000, 0.597354470000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.371833130000000, 0.213018995000000, 0.902645530000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.871833130000000, 0.213018995000000, 0.902645530000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.371833130000000, 0.713018995000000, 0.902645530000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.871833130000000, 0.713018995000000, 0.902645530000000 ] mass: 30.973762 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.137763705000000, 0.126046720000000, 0.104576240000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.637763705000000, 0.126046720000000, 0.104576240000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.137763705000000, 0.626046720000000, 0.104576240000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.637763705000000, 0.626046720000000, 0.104576240000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.371664715000000, 0.156751230000000, 0.044319430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.871664715000000, 0.156751230000000, 0.044319430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.371664715000000, 0.656751230000000, 0.044319430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.871664715000000, 0.656751230000000, 0.044319430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.362236295000000, 0.373953280000000, 0.895423760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.862236295000000, 0.373953280000000, 0.895423760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.362236295000000, 0.873953280000000, 0.895423760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.862236295000000, 0.873953280000000, 0.895423760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.233981905000000, 0.384805520000000, 0.662010640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.733981905000000, 0.384805520000000, 0.662010640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.233981905000000, 0.884805520000000, 0.662010640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.733981905000000, 0.884805520000000, 0.662010640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.470769985000000, 0.094740430000000, 0.322137740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.970769985000000, 0.094740430000000, 0.322137740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.470769985000000, 0.594740430000000, 0.322137740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.970769985000000, 0.594740430000000, 0.322137740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.470769985000000, 0.155259570000000, 0.822137740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.970769985000000, 0.155259570000000, 0.822137740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.470769985000000, 0.655259570000000, 0.822137740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.970769985000000, 0.655259570000000, 0.822137740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.029230015000000, 0.344740430000000, 0.177862260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.529230015000000, 0.344740430000000, 0.177862260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.029230015000000, 0.844740430000000, 0.177862260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.529230015000000, 0.844740430000000, 0.177862260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.128335285000000, 0.343248770000000, 0.955680570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.628335285000000, 0.343248770000000, 0.955680570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.128335285000000, 0.843248770000000, 0.955680570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.628335285000000, 0.843248770000000, 0.955680570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.128335285000000, 0.406751230000000, 0.455680570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.628335285000000, 0.406751230000000, 0.455680570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.128335285000000, 0.906751230000000, 0.455680570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.628335285000000, 0.906751230000000, 0.455680570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.029230015000000, 0.405259570000000, 0.677862260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.529230015000000, 0.405259570000000, 0.677862260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.029230015000000, 0.905259570000000, 0.677862260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.529230015000000, 0.905259570000000, 0.677862260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.233981905000000, 0.365194480000000, 0.162010640000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.733981905000000, 0.365194480000000, 0.162010640000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.233981905000000, 0.865194480000000, 0.162010640000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.733981905000000, 0.865194480000000, 0.162010640000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.362236295000000, 0.376046720000000, 0.395423760000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.862236295000000, 0.376046720000000, 0.395423760000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.362236295000000, 0.876046720000000, 0.395423760000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.862236295000000, 0.876046720000000, 0.395423760000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.266018095000000, 0.134805520000000, 0.837989360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.766018095000000, 0.134805520000000, 0.837989360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.266018095000000, 0.634805520000000, 0.837989360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.766018095000000, 0.634805520000000, 0.837989360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.266018095000000, 0.115194480000000, 0.337989360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.766018095000000, 0.115194480000000, 0.337989360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.266018095000000, 0.615194480000000, 0.337989360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.766018095000000, 0.615194480000000, 0.337989360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.137763705000000, 0.123953280000000, 0.604576240000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.637763705000000, 0.123953280000000, 0.604576240000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.137763705000000, 0.623953280000000, 0.604576240000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.637763705000000, 0.623953280000000, 0.604576240000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.371664715000000, 0.093248770000000, 0.544319430000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.871664715000000, 0.093248770000000, 0.544319430000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.371664715000000, 0.593248770000000, 0.544319430000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.871664715000000, 0.593248770000000, 0.544319430000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Mg) - [ 2.148962240000000, 0.024239360000000, -0.006562880000000 ] - [ -0.045976900000000, 2.010905160000000, 0.055442530000000 ] - [ -0.020933430000000, -0.064169030000000, 2.334508440000000 ]- # 2 (Mg) - [ 2.148962240000000, -0.024239360000000, -0.006562880000000 ] - [ 0.045976900000000, 2.010905160000000, -0.055442530000000 ] - [ -0.020933430000000, 0.064169030000000, 2.334508440000000 ]- # 3 (Mg) - [ 2.148962240000000, -0.024239360000000, -0.006562880000000 ] - [ 0.045976900000000, 2.010905160000000, -0.055442530000000 ] - [ -0.020933430000000, 0.064169030000000, 2.334508440000000 ]- # 4 (Mg) - [ 1.807621390000000, 0.168174500000000, -0.303255850000000 ] - [ -0.030781180000000, 2.483583200000000, 0.081631120000000 ] - [ -0.370509570000000, -0.097953590000000, 1.777759600000000 ]- # 5 (Mg) - [ 2.148962240000000, 0.024239360000000, -0.006562880000000 ] - [ -0.045976900000000, 2.010905160000000, 0.055442530000000 ] - [ -0.020933430000000, -0.064169030000000, 2.334508440000000 ]- # 6 (Mg) - [ 1.807621390000000, -0.168174500000000, -0.303255850000000 ] - [ 0.030781180000000, 2.483583200000000, -0.081631120000000 ] - [ -0.370509570000000, 0.097953590000000, 1.777759600000000 ]- # 7 (P) - [ 3.139360480000001, 0.019836950000000, -0.235426570000000 ] - [ -0.121809700000000, 3.227476460000000, -0.083214950000000 ] - [ -0.157140260000000, -0.019422890000000, 3.078049420000000 ]- # 8 (P) - [ 3.139360480000001, -0.019836950000000, -0.235426570000000 ] - [ 0.121809700000000, 3.227476460000000, 0.083214950000000 ] - [ -0.157140260000000, 0.019422890000000, 3.078049420000000 ]- # 9 (P) - [ 3.139360480000001, 0.019836950000000, -0.235426570000000 ] - [ -0.121809700000000, 3.227476460000000, -0.083214950000000 ] - [ -0.157140260000000, -0.019422890000000, 3.078049420000000 ]- # 10 (P) - [ 3.139360480000001, -0.019836950000000, -0.235426570000000 ] - [ 0.121809700000000, 3.227476460000000, 0.083214950000000 ] - [ -0.157140260000000, 0.019422890000000, 3.078049420000000 ]- # 11 (O) - [ -1.171572020000000, 0.184168170000000, 0.158119600000000 ] - [ 0.199813770000000, -2.311131830000000, 0.156111830000000 ] - [ 0.152072690000000, 0.103592220000000, -1.257102030000000 ]- # 12 (O) - [ -1.232047650000000, -0.141451050000000, 0.015059320000000 ] - [ -0.134345750000000, -1.290944460000000, 0.115062450000000 ] - [ 0.042040860000000, 0.192876630000000, -2.131889730000000 ]- # 13 (O) - [ -1.171572020000000, 0.184168170000000, 0.158119600000000 ] - [ 0.199813770000000, -2.311131830000000, 0.156111830000000 ] - [ 0.152072690000000, 0.103592220000000, -1.257102030000000 ]- # 14 (O) - [ -1.834975700000000, 0.220750850000000, -0.286778930000000 ] - [ 0.216322830000000, -1.556291600000000, 0.198678720000000 ] - [ -0.221442920000000, 0.174066880000000, -1.495236180000000 ]- # 15 (O) - [ -1.953538040000000, -0.106536030000000, 0.507217390000000 ] - [ -0.024687630000000, -1.321805320000000, 0.281827980000000 ] - [ 0.390657840000000, 0.292898780000000, -1.417209720000000 ]- # 16 (O) - [ -1.953538040000000, 0.106536030000000, 0.507217390000000 ] - [ 0.024687630000000, -1.321805320000000, -0.281827980000000 ] - [ 0.390657840000000, -0.292898780000000, -1.417209720000000 ]- # 17 (O) - [ -1.953538040000000, 0.106536030000000, 0.507217390000000 ] - [ 0.024687630000000, -1.321805320000000, -0.281827980000000 ] - [ 0.390657840000000, -0.292898780000000, -1.417209720000000 ]- # 18 (O) - [ -1.232047650000000, -0.141451050000000, 0.015059320000000 ] - [ -0.134345750000000, -1.290944460000000, 0.115062450000000 ] - [ 0.042040860000000, 0.192876630000000, -2.131889730000000 ]- # 19 (O) - [ -1.232047650000000, 0.141451050000000, 0.015059320000000 ] - [ 0.134345750000000, -1.290944460000000, -0.115062450000000 ] - [ 0.042040860000000, -0.192876630000000, -2.131889730000000 ]- # 20 (O) - [ -1.953538040000000, -0.106536030000000, 0.507217390000000 ] - [ -0.024687630000000, -1.321805320000000, 0.281827980000000 ] - [ 0.390657840000000, 0.292898780000000, -1.417209720000000 ]- # 21 (O) - [ -1.834975700000000, -0.220750850000000, -0.286778930000000 ] - [ -0.216322830000000, -1.556291600000000, -0.198678720000000 ] - [ -0.221442920000000, -0.174066880000000, -1.495236180000000 ]- # 22 (O) - [ -1.171572020000000, -0.184168170000000, 0.158119600000000 ] - [ -0.199813770000000, -2.311131830000000, -0.156111830000000 ] - [ 0.152072690000000, -0.103592220000000, -1.257102030000000 ]- # 23 (O) - [ -1.834975700000000, -0.220750850000000, -0.286778930000000 ] - [ -0.216322830000000, -1.556291600000000, -0.198678720000000 ] - [ -0.221442920000000, -0.174066880000000, -1.495236180000000 ]- # 24 (O) - [ -1.834975700000000, 0.220750850000000, -0.286778930000000 ] - [ 0.216322830000000, -1.556291600000000, 0.198678720000000 ] - [ -0.221442920000000, 0.174066880000000, -1.495236180000000 ]- # 25 (O) - [ -1.171572020000000, -0.184168170000000, 0.158119600000000 ] - [ -0.199813770000000, -2.311131830000000, -0.156111830000000 ] - [ 0.152072690000000, -0.103592220000000, -1.257102030000000 ]- # 26 (O) - [ -1.232047650000000, 0.141451050000000, 0.015059320000000 ] - [ 0.134345750000000, -1.290944460000000, -0.115062450000000 ] - [ 0.042040860000000, -0.192876630000000, -2.131889730000000 ]dielectric_constant: - [ 2.646060820000000, 0.000000000000000, -0.064995930000000 ] - [ 0.000000000000000, 2.712551980000000, 0.000000000000000 ] - [ -0.064995910000000, 0.000000000000000, 2.663093560000000 ]displacements:- atom: 1 displacement: [ 0.0099999746452700, 0.0000000000000000, -0.0000225187467813 ] forces: - [ -0.0969706500000000, -0.0025787300000000, 0.0040518900000000 ] - [ 0.0061328200000000, -0.0001262800000000, -0.0000402600000000 ] - [ -0.0030804000000000, -0.0003599600000000, -0.0004736800000000 ] - [ 0.0026310600000000, -0.0000026900000000, -0.0001892300000000 ] - [ 0.0041490000000000, 0.0041546100000000, -0.0013565800000000 ] - [ 0.0038464500000000, -0.0054300500000000, 0.0025430000000000 ] - [ 0.0041481900000000, -0.0055863400000000, -0.0035298100000000 ] - [ 0.0038430300000000, 0.0075116400000000, 0.0044968000000000 ] - [ -0.0014525500000000, 0.0000216800000000, -0.0003194300000000 ] - [ 0.0019322600000000, 0.0000960100000000, -0.0003660200000000 ] - [ -0.0010306300000000, 0.0001946100000000, -0.0002410500000000 ] - 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