# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d497e2a9-0e0d-4aee-b064-a7ef5f12127e/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 UCd(PbO3)2 / P2_1/c (14) / materials id 972600](https://mdr.nims.go.jp/datasets/7bb17a65-86ae-4dc3-bc88-89a214796992) ## 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: - [ 5.866618660000000, 0.000000000000000, -0.003430310000000 ] # a - [ 0.000000000000000, 6.076075270000000, 0.000000000000000 ] # b - [ -5.783468820000000, 0.000000000000000, 8.454931950000001 ] # c points: - symbol: U # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Pb # 5 coordinates: [ 0.239372870000000, 0.957727130000000, 0.242603260000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.760627130000000, 0.457727130000000, 0.257396740000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.760627130000000, 0.042272870000000, 0.757396740000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.239372870000000, 0.542272870000000, 0.742603260000000 ] mass: 207.200000 - symbol: O # 9 coordinates: [ 0.732455270000000, 0.781138500000000, 0.555162820000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.267544730000000, 0.281138500000000, 0.944837180000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.267544730000000, 0.218861500000000, 0.444837180000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.732455270000000, 0.718861500000000, 0.055162820000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.164103330000000, 0.678630080000000, 0.462533480000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.835896670000000, 0.178630080000000, 0.037466520000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.835896670000000, 0.321369920000000, 0.537466520000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.164103330000000, 0.821369920000000, 0.962533480000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.360715760000000, 0.537445910000000, 0.260838560000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.639284240000000, 0.037445910000000, 0.239161440000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.639284240000000, 0.462554090000000, 0.739161440000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.360715760000000, 0.962554090000000, 0.760838560000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.170524144260307, 0.000000000000000, 0.116644471796922 ] # a* - [ 0.000000000000000, 0.164579922987030, 0.000000000000000 ] # b* - [ 0.000069184551781, 0.000000000000000, 0.118321487696663 ] # c*unit_cell: lattice: - [ 5.866618660000000, 0.000000000000000, -0.003430310000000 ] # a - [ 0.000000000000000, 6.076075270000000, 0.000000000000000 ] # b - [ -5.783468820000000, 0.000000000000000, 8.454931950000001 ] # c points: - symbol: U # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.239372870000000, 0.957727130000000, 0.242603260000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.760627130000000, 0.457727130000000, 0.257396740000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.760627130000000, 0.042272870000000, 0.757396740000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.239372870000000, 0.542272870000000, 0.742603260000000 ] mass: 207.200000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.732455270000000, 0.781138500000000, 0.555162820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.267544730000000, 0.281138500000000, 0.944837180000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.267544730000000, 0.218861500000000, 0.444837180000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.732455270000000, 0.718861500000000, 0.055162820000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.164103330000000, 0.678630080000000, 0.462533480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.835896670000000, 0.178630080000000, 0.037466520000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.835896670000000, 0.321369920000000, 0.537466520000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.164103330000000, 0.821369920000000, 0.962533480000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.360715760000000, 0.537445910000000, 0.260838560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.639284240000000, 0.037445910000000, 0.239161440000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.639284240000000, 0.462554090000000, 0.739161440000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.360715760000000, 0.962554090000000, 0.760838560000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.733237320000001, 0.000000000000000, -0.006860620000000 ] # a - [ 0.000000000000000, 12.152150539999999, 0.000000000000000 ] # b - [ -5.783468820000000, 0.000000000000000, 8.454931950000001 ] # c points: - symbol: U # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.119686435000000, 0.478863565000000, 0.242603260000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.619686435000000, 0.478863565000000, 0.242603260000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.119686435000000, 0.978863565000000, 0.242603260000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.619686435000000, 0.978863565000000, 0.242603260000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.380313565000000, 0.228863565000000, 0.257396740000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.880313565000000, 0.228863565000000, 0.257396740000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.380313565000000, 0.728863565000000, 0.257396740000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.880313565000000, 0.728863565000000, 0.257396740000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.380313565000000, 0.021136435000000, 0.757396740000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.880313565000000, 0.021136435000000, 0.757396740000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.380313565000000, 0.521136435000000, 0.757396740000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.880313565000000, 0.521136435000000, 0.757396740000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.119686435000000, 0.271136435000000, 0.742603260000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.619686435000000, 0.271136435000000, 0.742603260000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.119686435000000, 0.771136435000000, 0.742603260000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.619686435000000, 0.771136435000000, 0.742603260000000 ] mass: 207.200000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.366227635000000, 0.390569250000000, 0.555162820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.866227635000000, 0.390569250000000, 0.555162820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.366227635000000, 0.890569250000000, 0.555162820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.866227635000000, 0.890569250000000, 0.555162820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.133772365000000, 0.140569250000000, 0.944837180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.633772365000000, 0.140569250000000, 0.944837180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.133772365000000, 0.640569250000000, 0.944837180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.633772365000000, 0.640569250000000, 0.944837180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.133772365000000, 0.109430750000000, 0.444837180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.633772365000000, 0.109430750000000, 0.444837180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.133772365000000, 0.609430750000000, 0.444837180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.633772365000000, 0.609430750000000, 0.444837180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.366227635000000, 0.359430750000000, 0.055162820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.866227635000000, 0.359430750000000, 0.055162820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.366227635000000, 0.859430750000000, 0.055162820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.866227635000000, 0.859430750000000, 0.055162820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.082051665000000, 0.339315040000000, 0.462533480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.582051665000000, 0.339315040000000, 0.462533480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.082051665000000, 0.839315040000000, 0.462533480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.582051665000000, 0.839315040000000, 0.462533480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.417948335000000, 0.089315040000000, 0.037466520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.917948335000000, 0.089315040000000, 0.037466520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.417948335000000, 0.589315040000000, 0.037466520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.917948335000000, 0.589315040000000, 0.037466520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.417948335000000, 0.160684960000000, 0.537466520000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.917948335000000, 0.160684960000000, 0.537466520000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.417948335000000, 0.660684960000000, 0.537466520000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.917948335000000, 0.660684960000000, 0.537466520000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.082051665000000, 0.410684960000000, 0.962533480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.582051665000000, 0.410684960000000, 0.962533480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.082051665000000, 0.910684960000000, 0.962533480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.582051665000000, 0.910684960000000, 0.962533480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.180357880000000, 0.268722955000000, 0.260838560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.680357880000000, 0.268722955000000, 0.260838560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.180357880000000, 0.768722955000000, 0.260838560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.680357880000000, 0.768722955000000, 0.260838560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.319642120000000, 0.018722955000000, 0.239161440000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.819642120000000, 0.018722955000000, 0.239161440000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.319642120000000, 0.518722955000000, 0.239161440000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.819642120000000, 0.518722955000000, 0.239161440000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.319642120000000, 0.231277045000000, 0.739161440000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.819642120000000, 0.231277045000000, 0.739161440000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.319642120000000, 0.731277045000000, 0.739161440000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.819642120000000, 0.731277045000000, 0.739161440000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.180357880000000, 0.481277045000000, 0.760838560000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.680357880000000, 0.481277045000000, 0.760838560000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.180357880000000, 0.981277045000000, 0.760838560000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.680357880000000, 0.981277045000000, 0.760838560000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (U) - [ 5.734461470000000, -0.201615600000000, -0.155990210000000 ] - [ -0.855467240000000, 5.436903330000000, 0.487064090000000 ] - [ 0.428841630000000, 0.179131600000000, 5.367024470000000 ]- # 2 (U) - [ 5.734461470000000, 0.201615600000000, -0.155990210000000 ] - [ 0.855467240000000, 5.436903330000000, -0.487064090000000 ] - [ 0.428841630000000, -0.179131600000000, 5.367024470000000 ]- # 3 (Cd) - [ 2.824656440000000, -0.230215370000000, -0.191212710000000 ] - [ 0.144276900000000, 3.106243570000000, -0.200748200000000 ] - [ 0.268905520000000, -0.146715550000000, 2.907586470000000 ]- # 4 (Cd) - [ 2.824656440000000, 0.230215370000000, -0.191212710000000 ] - [ -0.144276900000000, 3.106243570000000, 0.200748200000000 ] - [ 0.268905520000000, 0.146715550000000, 2.907586470000000 ]- # 5 (Pb) - [ 3.731731540000000, -0.485756670000000, 0.209179290000000 ] - [ -0.327993760000000, 3.290385980000000, 0.044636180000000 ] - [ -0.154126140000000, -0.164137590000000, 3.359347330000000 ]- # 6 (Pb) - [ 3.731731540000000, 0.485756670000000, 0.209179290000000 ] - [ 0.327993760000000, 3.290385980000000, -0.044636180000000 ] - [ -0.154126140000000, 0.164137590000000, 3.359347330000000 ]- # 7 (Pb) - [ 3.731731540000000, -0.485756670000000, 0.209179290000000 ] - [ -0.327993760000000, 3.290385980000000, 0.044636180000000 ] - [ -0.154126140000000, -0.164137590000000, 3.359347330000000 ]- # 8 (Pb) - [ 3.731731540000000, 0.485756670000000, 0.209179290000000 ] - [ 0.327993760000000, 3.290385980000000, -0.044636180000000 ] - [ -0.154126140000000, 0.164137590000000, 3.359347330000000 ]- # 9 (O) - [ -2.229300030000000, -0.740184050000000, -0.390860630000000 ] - [ -0.772093460000000, -3.481677400000000, -0.655099490000000 ] - [ -0.362476220000000, -0.800887100000000, -1.971338070000000 ]- # 10 (O) - [ -2.229300030000000, 0.740184050000000, -0.390860630000000 ] - [ 0.772093460000000, -3.481677400000000, 0.655099490000000 ] - [ -0.362476220000000, 0.800887100000000, -1.971338070000000 ]- # 11 (O) - [ -2.229300030000000, -0.740184050000000, -0.390860630000000 ] - [ -0.772093460000000, -3.481677400000000, -0.655099490000000 ] - [ -0.362476220000000, -0.800887100000000, -1.971338070000000 ]- # 12 (O) - [ -2.229300030000000, 0.740184050000000, -0.390860630000000 ] - [ 0.772093460000000, -3.481677400000000, 0.655099490000000 ] - [ -0.362476220000000, 0.800887100000000, -1.971338070000000 ]- # 13 (O) - [ -3.350334940000000, 0.750393970000000, -0.434144940000000 ] - [ 0.480135620000000, -2.183947810000000, 0.048353820000000 ] - [ -0.306173520000000, 0.120413910000000, -2.179300160000000 ]- # 14 (O) - [ -3.350334940000000, -0.750393970000000, -0.434144940000000 ] - [ -0.480135620000000, -2.183947810000000, -0.048353820000000 ] - [ -0.306173520000000, -0.120413910000000, -2.179300160000000 ]- # 15 (O) - [ -3.350334940000000, 0.750393970000000, -0.434144940000000 ] - [ 0.480135620000000, -2.183947810000000, 0.048353820000000 ] - [ -0.306173520000000, 0.120413910000000, -2.179300160000000 ]- # 16 (O) - [ -3.350334940000000, -0.750393970000000, -0.434144940000000 ] - [ -0.480135620000000, -2.183947810000000, -0.048353820000000 ] - [ -0.306173520000000, -0.120413910000000, -2.179300160000000 ]- # 17 (O) - [ -2.431655530000000, 0.292715490000000, 0.789427740000000 ] - [ 0.435166110000000, -1.896334230000000, 0.471995240000000 ] - [ 0.473902310000000, 0.475364270000000, -3.346014570000000 ]- # 18 (O) - [ -2.431655530000000, -0.292715490000000, 0.789427740000000 ] - [ -0.435166110000000, -1.896334230000000, -0.471995240000000 ] - [ 0.473902310000000, -0.475364270000000, -3.346014570000000 ]- # 19 (O) - [ -2.431655530000000, 0.292715490000000, 0.789427740000000 ] - [ 0.435166110000000, -1.896334230000000, 0.471995240000000 ] - [ 0.473902310000000, 0.475364270000000, -3.346014570000000 ]- # 20 (O) - [ -2.431655530000000, -0.292715490000000, 0.789427740000000 ] - [ -0.435166110000000, -1.896334230000000, -0.471995240000000 ] - [ 0.473902310000000, -0.475364270000000, -3.346014570000000 ]dielectric_constant: - [ 6.590008710000000, 0.000000000000000, 0.043391130000000 ] - 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