# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f612a1a-d57f-4ade-aa04-01520dac3f50/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 Sr2MgUO6 / P2_1/c (14) / materials id 972112](https://mdr.nims.go.jp/datasets/88f19972-051f-49cc-ba86-6e4062db94b9) ## 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: - [ 5.768431050000000, 0.000000000000000, -0.004846820000000 ] # a - [ 0.000000000000000, 5.810664210000000, 0.000000000000000 ] # b - [ -5.731193690000000, 0.000000000000000, 8.159574900000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.759805230000000, 0.464756600000000, 0.251458160000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.240194770000000, 0.964756600000000, 0.248541840000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.759805230000000, 0.035243400000000, 0.751458160000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.240194770000000, 0.535243400000000, 0.748541840000000 ] mass: 87.620000 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: U # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: U # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: O # 9 coordinates: [ 0.753723090000000, 0.783673140000000, 0.542542310000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.175921550000000, 0.710898890000000, 0.460746230000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.246276910000000, 0.216326860000000, 0.457457690000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.329849120000000, 0.520235050000000, 0.252051050000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.670150880000000, 0.020235050000000, 0.247948950000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.753723090000000, 0.716326860000000, 0.042542310000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.824078450000000, 0.210898890000000, 0.039253770000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.175921550000000, 0.789101110000000, 0.960746230000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.246276910000000, 0.283673140000000, 0.957457690000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.329849120000000, 0.979764950000000, 0.752051050000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.670150880000000, 0.479764950000000, 0.747948950000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.824078450000000, 0.289101110000000, 0.539253770000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173459734423634, 0.000000000000000, 0.121836167641259 ] # a* - [ 0.000000000000000, 0.172097365096236, 0.000000000000000 ] # b* - [ 0.000103035773346, 0.000000000000000, 0.122627775372715 ] # c*unit_cell: lattice: - [ 5.768431050000000, 0.000000000000000, -0.004846820000000 ] # a - [ 0.000000000000000, 5.810664210000000, 0.000000000000000 ] # b - [ -5.731193690000000, 0.000000000000000, 8.159574900000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.759805230000000, 0.464756600000000, 0.251458160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.240194770000000, 0.964756600000000, 0.248541840000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.759805230000000, 0.035243400000000, 0.751458160000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.240194770000000, 0.535243400000000, 0.748541840000000 ] mass: 87.620000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: U # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 7 - symbol: U # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.753723090000000, 0.783673140000000, 0.542542310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.175921550000000, 0.710898890000000, 0.460746230000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.246276910000000, 0.216326860000000, 0.457457690000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.329849120000000, 0.520235050000000, 0.252051050000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.670150880000000, 0.020235050000000, 0.247948950000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.753723090000000, 0.716326860000000, 0.042542310000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.824078450000000, 0.210898890000000, 0.039253770000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.175921550000000, 0.789101110000000, 0.960746230000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.246276910000000, 0.283673140000000, 0.957457690000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.329849120000000, 0.979764950000000, 0.752051050000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.670150880000000, 0.479764950000000, 0.747948950000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.824078450000000, 0.289101110000000, 0.539253770000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.536862100000000, 0.000000000000000, -0.009693640000000 ] # a - [ 0.000000000000000, 11.621328419999999, 0.000000000000000 ] # b - [ -5.731193690000000, 0.000000000000000, 8.159574900000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.379902615000000, 0.232378300000000, 0.251458160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.879902615000000, 0.232378300000000, 0.251458160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.379902615000000, 0.732378300000000, 0.251458160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.879902615000000, 0.732378300000000, 0.251458160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.120097385000000, 0.482378300000000, 0.248541840000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.620097385000000, 0.482378300000000, 0.248541840000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.120097385000000, 0.982378300000000, 0.248541840000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.620097385000000, 0.982378300000000, 0.248541840000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.379902615000000, 0.017621700000000, 0.751458160000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.879902615000000, 0.017621700000000, 0.751458160000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.379902615000000, 0.517621700000000, 0.751458160000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.879902615000000, 0.517621700000000, 0.751458160000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.120097385000000, 0.267621700000000, 0.748541840000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.620097385000000, 0.267621700000000, 0.748541840000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.120097385000000, 0.767621700000000, 0.748541840000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.620097385000000, 0.767621700000000, 0.748541840000000 ] mass: 87.620000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: U # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 25 - symbol: U # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 25 - symbol: U # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 25 - symbol: U # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 25 - symbol: U # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 29 - symbol: U # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 29 - symbol: U # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 29 - symbol: U # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.376861545000000, 0.391836570000000, 0.542542310000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.876861545000000, 0.391836570000000, 0.542542310000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.376861545000000, 0.891836570000000, 0.542542310000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.876861545000000, 0.891836570000000, 0.542542310000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.087960775000000, 0.355449445000000, 0.460746230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.587960775000000, 0.355449445000000, 0.460746230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.087960775000000, 0.855449445000000, 0.460746230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.587960775000000, 0.855449445000000, 0.460746230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.123138455000000, 0.108163430000000, 0.457457690000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.623138455000000, 0.108163430000000, 0.457457690000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.123138455000000, 0.608163430000000, 0.457457690000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.623138455000000, 0.608163430000000, 0.457457690000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.164924560000000, 0.260117525000000, 0.252051050000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.664924560000000, 0.260117525000000, 0.252051050000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.164924560000000, 0.760117525000000, 0.252051050000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.664924560000000, 0.760117525000000, 0.252051050000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.335075440000000, 0.010117525000000, 0.247948950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.835075440000000, 0.010117525000000, 0.247948950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.335075440000000, 0.510117525000000, 0.247948950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.835075440000000, 0.510117525000000, 0.247948950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.376861545000000, 0.358163430000000, 0.042542310000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.876861545000000, 0.358163430000000, 0.042542310000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.376861545000000, 0.858163430000000, 0.042542310000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.876861545000000, 0.858163430000000, 0.042542310000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.412039225000000, 0.105449445000000, 0.039253770000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.912039225000000, 0.105449445000000, 0.039253770000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.412039225000000, 0.605449445000000, 0.039253770000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.912039225000000, 0.605449445000000, 0.039253770000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.087960775000000, 0.394550555000000, 0.960746230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.587960775000000, 0.394550555000000, 0.960746230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.087960775000000, 0.894550555000000, 0.960746230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.587960775000000, 0.894550555000000, 0.960746230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.123138455000000, 0.141836570000000, 0.957457690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.623138455000000, 0.141836570000000, 0.957457690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.123138455000000, 0.641836570000000, 0.957457690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.623138455000000, 0.641836570000000, 0.957457690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.164924560000000, 0.489882475000000, 0.752051050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.664924560000000, 0.489882475000000, 0.752051050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.164924560000000, 0.989882475000000, 0.752051050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.664924560000000, 0.989882475000000, 0.752051050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.335075440000000, 0.239882475000000, 0.747948950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.835075440000000, 0.239882475000000, 0.747948950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.335075440000000, 0.739882475000000, 0.747948950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.835075440000000, 0.739882475000000, 0.747948950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.412039225000000, 0.144550555000000, 0.539253770000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.912039225000000, 0.144550555000000, 0.539253770000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.412039225000000, 0.644550555000000, 0.539253770000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.912039225000000, 0.644550555000000, 0.539253770000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.579807650000000, 0.124075790000000, 0.143125150000000 ] - [ 0.164969490000000, 2.491697900000000, 0.044078450000000 ] - [ -0.088772880000000, 0.144291830000000, 2.464935230000000 ]- # 2 (Sr) - [ 2.579807650000000, -0.124075790000000, 0.143125150000000 ] - [ -0.164969490000000, 2.491697900000000, -0.044078450000000 ] - [ -0.088772880000000, -0.144291830000000, 2.464935230000000 ]- # 3 (Sr) - [ 2.579807650000000, -0.124075790000000, 0.143125150000000 ] - [ -0.164969490000000, 2.491697900000000, -0.044078450000000 ] - [ -0.088772880000000, -0.144291830000000, 2.464935230000000 ]- # 4 (Sr) - [ 2.579807650000000, 0.124075790000000, 0.143125150000000 ] - [ 0.164969490000000, 2.491697900000000, 0.044078450000000 ] - [ -0.088772880000000, 0.144291830000000, 2.464935230000000 ]- # 5 (Mg) - [ 2.697210600000000, -0.210567210000000, -0.336220790000000 ] - [ 0.208061300000000, 2.763011810000000, -0.029893640000000 ] - [ 0.316652690000000, -0.090291420000000, 2.721433680000000 ]- # 6 (Mg) - [ 2.697210600000000, 0.210567210000000, -0.336220790000000 ] - [ -0.208061300000000, 2.763011810000000, 0.029893640000000 ] - [ 0.316652690000000, 0.090291420000000, 2.721433680000000 ]- # 7 (U) - [ 4.918144120000000, 0.063593760000000, 0.154405320000000 ] - [ 0.067162670000000, 4.747222960000000, -0.148621350000000 ] - [ 0.013076290000000, -0.055989970000000, 4.885892610000000 ]- # 8 (U) - [ 4.918144120000000, -0.063593760000000, 0.154405320000000 ] - [ -0.067162670000000, 4.747222960000000, 0.148621350000000 ] - [ 0.013076290000000, 0.055989970000000, 4.885892610000000 ]- # 9 (O) - [ -2.069224480000000, -0.818587670000000, -0.262376190000000 ] - [ -0.815574220000000, -2.705063160000000, -0.370687430000000 ] - [ -0.286750350000000, -0.306567520000000, -1.537207330000000 ]- # 10 (O) - [ -2.657079160000000, 0.791689530000000, -0.219356300000000 ] - [ 0.795660550000000, -2.077998890000000, 0.197177120000000 ] - [ -0.259564250000000, 0.139641260000000, -1.554895460000000 ]- # 11 (O) - [ -2.069224480000000, -0.818587670000000, -0.262376190000000 ] - [ -0.815574220000000, -2.705063160000000, -0.370687430000000 ] - [ -0.286750350000000, -0.306567520000000, -1.537207330000000 ]- # 12 (O) - [ -1.661181370000000, 0.032348780000000, 0.429515080000000 ] - [ 0.100807520000000, -1.463753240000000, 0.192785340000000 ] - [ 0.470222980000000, 0.166145240000000, -3.176495580000000 ]- # 13 (O) - [ -1.661181370000000, -0.032348780000000, 0.429515080000000 ] - [ -0.100807520000000, -1.463753240000000, -0.192785340000000 ] - [ 0.470222980000000, -0.166145240000000, -3.176495580000000 ]- # 14 (O) - [ -2.069224480000000, 0.818587670000000, -0.262376190000000 ] - [ 0.815574220000000, -2.705063160000000, 0.370687430000000 ] - [ -0.286750350000000, 0.306567520000000, -1.537207330000000 ]- # 15 (O) - [ -2.657079160000000, -0.791689530000000, -0.219356300000000 ] - [ -0.795660550000000, -2.077998890000000, -0.197177120000000 ] - [ -0.259564250000000, -0.139641260000000, -1.554895460000000 ]- # 16 (O) - [ -2.657079160000000, -0.791689530000000, -0.219356300000000 ] - [ -0.795660550000000, -2.077998890000000, -0.197177120000000 ] - [ -0.259564250000000, -0.139641260000000, -1.554895460000000 ]- # 17 (O) - [ -2.069224480000000, 0.818587670000000, -0.262376190000000 ] - [ 0.815574220000000, -2.705063160000000, 0.370687430000000 ] - [ -0.286750350000000, 0.306567520000000, -1.537207330000000 ]- # 18 (O) - [ -1.661181370000000, -0.032348780000000, 0.429515080000000 ] - [ -0.100807520000000, -1.463753240000000, -0.192785340000000 ] - [ 0.470222980000000, -0.166145240000000, -3.176495580000000 ]- # 19 (O) - [ -1.661181370000000, 0.032348780000000, 0.429515080000000 ] - [ 0.100807520000000, -1.463753240000000, 0.192785340000000 ] - [ 0.470222980000000, 0.166145240000000, -3.176495580000000 ]- # 20 (O) - [ -2.657079160000000, 0.791689530000000, -0.219356300000000 ] - [ 0.795660550000000, -2.077998890000000, 0.197177120000000 ] - [ -0.259564250000000, 0.139641260000000, -1.554895460000000 ]dielectric_constant: - [ 4.201507610000000, 0.000000000000000, 0.035250910000000 ] - [ 0.000000000000000, 4.126073660000000, 0.000000000000000 ] - 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