# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/27c82d8e-d111-4e44-935d-9536a751e67a/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 [First-principles lattice thermal conductivity calculation for Cs2SnO3 / Cmcm (63) / materials id 867730](https://mdr.nims.go.jp/datasets/cdeb236d-81ab-4a55-8de2-87f5f512a834) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.586232995000000, -3.852188724999999, 0.000000000000000 ] # a - [ 5.586232995000000, 3.852188724999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.827649840000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.483756949964570, 0.193503662608512, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.193503662608512, 0.483756949964570, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.516243050035430, 0.806496337391488, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.806496337391488, 0.516243050035430, 0.750000000000000 ] mass: 132.905452 - symbol: Sn # 5 coordinates: [ 0.915469313234622, 0.084530686765378, 0.250000000000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.084530686765378, 0.915469313234622, 0.750000000000000 ] mass: 118.710000 - symbol: O # 7 coordinates: [ 0.120145369607139, 0.120145369607139, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.120145369607139, 0.120145369607139, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.338076309967837, 0.661923690032163, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.661923690032163, 0.338076309967837, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.879854630392861, 0.879854630392861, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.879854630392861, 0.879854630392861, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.089505754673593, -0.129796340650470, 0.000000000000000 ] # a* - [ 0.089505754673593, 0.129796340650470, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171595759432245 ] # c*unit_cell: lattice: - [ 11.172465989999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.704377449999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.827649840000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.338630306286541, 0.854873356321971, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.338630306286541, 0.145126643678029, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.661369693713459, 0.145126643678029, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.661369693713459, 0.854873356321971, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.838630306286541, 0.354873356321971, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.838630306286541, 0.645126643678029, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.161369693713459, 0.645126643678029, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.161369693713459, 0.354873356321971, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.584530686765378, 0.250000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.415469313234622, 0.750000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.000000000000000, 0.084530686765378, 0.250000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.000000000000000, 0.915469313234622, 0.750000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.120145369607139, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.120145369607139, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.161923690032163, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.838076309967837, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.879854630392861, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.879854630392861, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.620145369607139, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.620145369607139, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.661923690032163, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.338076309967837, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.379854630392861, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.379854630392861, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 11.172465989999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.408754899999996, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.655299680000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.338630306286541, 0.427436678160986, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.338630306286541, 0.927436678160986, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.338630306286541, 0.427436678160986, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.338630306286541, 0.927436678160986, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.338630306286541, 0.072563321839014, 0.125000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.338630306286541, 0.572563321839014, 0.125000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.338630306286541, 0.072563321839014, 0.625000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.338630306286541, 0.572563321839014, 0.625000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.661369693713459, 0.072563321839014, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.661369693713459, 0.572563321839014, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.661369693713459, 0.072563321839014, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.661369693713459, 0.572563321839014, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.661369693713459, 0.427436678160986, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.661369693713459, 0.927436678160986, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.661369693713459, 0.427436678160986, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.661369693713459, 0.927436678160986, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.838630306286541, 0.177436678160985, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.838630306286541, 0.677436678160986, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.838630306286541, 0.177436678160985, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.838630306286541, 0.677436678160986, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.838630306286541, 0.322563321839014, 0.125000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 22 coordinates: [ 0.838630306286541, 0.822563321839014, 0.125000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 23 coordinates: [ 0.838630306286541, 0.322563321839014, 0.625000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 24 coordinates: [ 0.838630306286541, 0.822563321839014, 0.625000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 25 coordinates: [ 0.161369693713459, 0.322563321839014, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 26 coordinates: [ 0.161369693713459, 0.822563321839014, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 27 coordinates: [ 0.161369693713459, 0.322563321839014, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 28 coordinates: [ 0.161369693713459, 0.822563321839014, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 29 coordinates: [ 0.161369693713459, 0.177436678160985, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 30 coordinates: [ 0.161369693713459, 0.677436678160986, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 31 coordinates: [ 0.161369693713459, 0.177436678160985, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 32 coordinates: [ 0.161369693713459, 0.677436678160986, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Sn # 33 coordinates: [ 0.500000000000000, 0.292265343382689, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.500000000000000, 0.792265343382689, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.500000000000000, 0.292265343382689, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.500000000000000, 0.792265343382689, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.500000000000000, 0.207734656617311, 0.375000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.500000000000000, 0.707734656617311, 0.375000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.500000000000000, 0.207734656617311, 0.875000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.500000000000000, 0.707734656617311, 0.875000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.000000000000000, 0.042265343382689, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 42 coordinates: [ 0.000000000000000, 0.542265343382689, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 43 coordinates: [ 0.000000000000000, 0.042265343382689, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 44 coordinates: [ 0.000000000000000, 0.542265343382689, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 45 coordinates: [ 0.000000000000000, 0.457734656617311, 0.375000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 46 coordinates: [ 0.000000000000000, 0.957734656617311, 0.375000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 47 coordinates: [ 0.000000000000000, 0.457734656617311, 0.875000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 48 coordinates: [ 0.000000000000000, 0.957734656617311, 0.875000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.120145369607139, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.120145369607139, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.120145369607139, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.120145369607139, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.120145369607139, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.120145369607139, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.120145369607139, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.120145369607139, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.500000000000000, 0.080961845016082, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.580961845016082, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.080961845016082, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.580961845016082, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.500000000000000, 0.419038154983918, 0.125000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.919038154983918, 0.125000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.500000000000000, 0.419038154983918, 0.625000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.919038154983918, 0.625000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.879854630392861, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.879854630392861, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.879854630392861, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.879854630392861, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.879854630392861, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.879854630392861, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.879854630392861, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.879854630392861, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.620145369607139, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.620145369607139, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.620145369607139, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.620145369607139, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.620145369607139, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.620145369607139, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.620145369607139, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.620145369607139, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.330961845016082, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.830961845016082, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.330961845016082, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.000000000000000, 0.830961845016082, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.169038154983918, 0.125000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.000000000000000, 0.669038154983918, 0.125000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.169038154983918, 0.625000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.669038154983918, 0.625000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.379854630392861, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.379854630392861, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.379854630392861, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.379854630392861, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.379854630392861, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.379854630392861, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.379854630392861, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.379854630392861, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69nac: born_effective_charge: - # 1 (Cs) - [ 1.424264520000000, -0.139051640000000, 0.000000000000000 ] - [ -0.051879300000000, 1.500121241666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.258968730000000 ] - # 2 (Cs) - [ 1.424264520000000, 0.139051640000000, 0.000000000000000 ] - [ 0.051879300000000, 1.500121241666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.258968730000000 ] - # 3 (Cs) - [ 1.424264520000000, -0.139051640000000, 0.000000000000000 ] - [ -0.051879300000000, 1.500121241666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.258968730000000 ] - # 4 (Cs) - [ 1.424264520000000, 0.139051640000000, 0.000000000000000 ] - [ 0.051879300000000, 1.500121241666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.258968730000000 ] - # 5 (Sn) - [ 2.599055219999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.945244511666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.193682359999999 ] - # 6 (Sn) - [ 2.599055219999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.945244511666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.193682359999999 ] - # 7 (O) - [ -1.935844420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.703747738333334, -0.320540380000000 ] - [ 0.000000000000000, -0.398669330000000, -2.468520939999999 ] - # 8 (O) - [ -1.935844420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.703747738333334, 0.320540380000000 ] - [ 0.000000000000000, 0.398669330000000, -2.468520939999999 ] - # 9 (O) - [ -1.575895420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.537991518333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.774577940000000 ] - # 10 (O) - [ -1.575895420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.537991518333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.774577940000000 ] - # 11 (O) - [ -1.935844420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.703747738333334, -0.320540380000000 ] - [ 0.000000000000000, -0.398669330000000, -2.468520939999999 ] - # 12 (O) - [ -1.935844420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.703747738333334, 0.320540380000000 ] - [ 0.000000000000000, 0.398669330000000, -2.468520939999999 ] dielectric_constant: - [ 3.551081190000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.626026620000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860027200000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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