# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1734c07d-0462-432f-a4b2-b91c76f4817a/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 Sr2SmSbO6 / P2_1/c (14) / materials id 972216](https://mdr.nims.go.jp/datasets/92cc9e28-6cac-405f-90a5-790b64167d06) ## 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: - [ 5.838529730000000, 0.000000000000000, 0.001484310000000 ] # a - [ 0.000000000000000, 5.940843810000000, 0.000000000000000 ] # b - [ -5.791025200000000, 0.000000000000000, 8.308599120000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.761047270000000, 0.959354010000000, 0.750189930000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.238952730000000, 0.459354010000000, 0.749810070000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.238952730000000, 0.040645990000000, 0.249810070000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.761047270000000, 0.540645990000000, 0.250189930000000 ] mass: 87.620000 - symbol: Sm # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: O # 9 coordinates: [ 0.680674730000000, 0.528610770000000, 0.767773840000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.319325270000000, 0.028610770000000, 0.732226160000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.319325270000000, 0.471389230000000, 0.232226160000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.680674730000000, 0.971389230000000, 0.267773840000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.858904020000000, 0.725888430000000, 0.548913130000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.141095980000000, 0.225888430000000, 0.951086870000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.141095980000000, 0.274111570000000, 0.451086870000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.858904020000000, 0.774111570000000, 0.048913130000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.229144190000000, 0.694275780000000, 0.955694750000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.770855810000000, 0.194275780000000, 0.544305250000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.770855810000000, 0.305724220000000, 0.044305250000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.229144190000000, 0.805724220000000, 0.455694750000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.171245653225809, 0.000000000000000, 0.119356810805083 ] # a* - [ 0.000000000000000, 0.168326256670262, 0.000000000000000 ] # b* - [ -0.000030592598327, 0.000000000000000, 0.120335910187968 ] # c*unit_cell: lattice: - [ 5.838529730000000, 0.000000000000000, 0.001484310000000 ] # a - [ 0.000000000000000, 5.940843810000000, 0.000000000000000 ] # b - [ -5.791025200000000, 0.000000000000000, 8.308599120000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.761047270000000, 0.959354010000000, 0.750189930000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.238952730000000, 0.459354010000000, 0.749810070000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.238952730000000, 0.040645990000000, 0.249810070000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.761047270000000, 0.540645990000000, 0.250189930000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.680674730000000, 0.528610770000000, 0.767773840000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.319325270000000, 0.028610770000000, 0.732226160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.319325270000000, 0.471389230000000, 0.232226160000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.680674730000000, 0.971389230000000, 0.267773840000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.858904020000000, 0.725888430000000, 0.548913130000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.141095980000000, 0.225888430000000, 0.951086870000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.141095980000000, 0.274111570000000, 0.451086870000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.858904020000000, 0.774111570000000, 0.048913130000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.229144190000000, 0.694275780000000, 0.955694750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.770855810000000, 0.194275780000000, 0.544305250000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.770855810000000, 0.305724220000000, 0.044305250000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.229144190000000, 0.805724220000000, 0.455694750000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.677059460000001, 0.000000000000000, 0.002968620000000 ] # a - [ 0.000000000000000, 11.881687619999999, 0.000000000000000 ] # b - [ -5.791025200000000, 0.000000000000000, 8.308599120000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.380523635000000, 0.479677005000000, 0.750189930000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.880523635000000, 0.479677005000000, 0.750189930000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.380523635000000, 0.979677005000000, 0.750189930000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.880523635000000, 0.979677005000000, 0.750189930000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.119476365000000, 0.229677005000000, 0.749810070000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.619476365000000, 0.229677005000000, 0.749810070000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.119476365000000, 0.729677005000000, 0.749810070000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.619476365000000, 0.729677005000000, 0.749810070000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.119476365000000, 0.020322995000000, 0.249810070000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.619476365000000, 0.020322995000000, 0.249810070000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.119476365000000, 0.520322995000000, 0.249810070000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.619476365000000, 0.520322995000000, 0.249810070000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.380523635000000, 0.270322995000000, 0.250189930000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.880523635000000, 0.270322995000000, 0.250189930000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.380523635000000, 0.770322995000000, 0.250189930000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.880523635000000, 0.770322995000000, 0.250189930000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sm # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sb # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.340337365000000, 0.264305385000000, 0.767773840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.840337365000000, 0.264305385000000, 0.767773840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.340337365000000, 0.764305385000000, 0.767773840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.840337365000000, 0.764305385000000, 0.767773840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.159662635000000, 0.014305385000000, 0.732226160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.659662635000000, 0.014305385000000, 0.732226160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.159662635000000, 0.514305385000000, 0.732226160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.659662635000000, 0.514305385000000, 0.732226160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.159662635000000, 0.235694615000000, 0.232226160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.659662635000000, 0.235694615000000, 0.232226160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.159662635000000, 0.735694615000000, 0.232226160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.659662635000000, 0.735694615000000, 0.232226160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.340337365000000, 0.485694615000000, 0.267773840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.840337365000000, 0.485694615000000, 0.267773840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.340337365000000, 0.985694615000000, 0.267773840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.840337365000000, 0.985694615000000, 0.267773840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.429452010000000, 0.362944215000000, 0.548913130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.929452010000000, 0.362944215000000, 0.548913130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.429452010000000, 0.862944215000000, 0.548913130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.929452010000000, 0.862944215000000, 0.548913130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.070547990000000, 0.112944215000000, 0.951086870000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.570547990000000, 0.112944215000000, 0.951086870000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.070547990000000, 0.612944215000000, 0.951086870000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.570547990000000, 0.612944215000000, 0.951086870000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.070547990000000, 0.137055785000000, 0.451086870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.570547990000000, 0.137055785000000, 0.451086870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.070547990000000, 0.637055785000000, 0.451086870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.570547990000000, 0.637055785000000, 0.451086870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.429452010000000, 0.387055785000000, 0.048913130000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.929452010000000, 0.387055785000000, 0.048913130000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.429452010000000, 0.887055785000000, 0.048913130000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.929452010000000, 0.887055785000000, 0.048913130000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.114572095000000, 0.347137890000000, 0.955694750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.614572095000000, 0.347137890000000, 0.955694750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.114572095000000, 0.847137890000000, 0.955694750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.614572095000000, 0.847137890000000, 0.955694750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.385427905000000, 0.097137890000000, 0.544305250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.885427905000000, 0.097137890000000, 0.544305250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.385427905000000, 0.597137890000000, 0.544305250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.885427905000000, 0.597137890000000, 0.544305250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.385427905000000, 0.152862110000000, 0.044305250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.885427905000000, 0.152862110000000, 0.044305250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.385427905000000, 0.652862110000000, 0.044305250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.885427905000000, 0.652862110000000, 0.044305250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.114572095000000, 0.402862110000000, 0.455694750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.614572095000000, 0.402862110000000, 0.455694750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.114572095000000, 0.902862110000000, 0.455694750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.614572095000000, 0.902862110000000, 0.455694750000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.525693610000000, 0.108124600000000, -0.011544800000000 ] - [ 0.132428040000000, 2.479321750000000, -0.008879800000000 ] - [ -0.004437390000000, -0.002149550000000, 2.408351900000000 ]- # 2 (Sr) - [ 2.525693610000000, -0.108124600000000, -0.011544800000000 ] - [ -0.132428040000000, 2.479321750000000, 0.008879800000000 ] - [ -0.004437390000000, 0.002149550000000, 2.408351900000000 ]- # 3 (Sr) - [ 2.525693610000000, 0.108124600000000, -0.011544800000000 ] - [ 0.132428040000000, 2.479321750000000, -0.008879800000000 ] - [ -0.004437390000000, -0.002149550000000, 2.408351900000000 ]- # 4 (Sr) - [ 2.525693610000000, -0.108124600000000, -0.011544800000000 ] - [ -0.132428040000000, 2.479321750000000, 0.008879800000000 ] - [ -0.004437390000000, 0.002149550000000, 2.408351900000000 ]- # 5 (Sm) - [ 4.228067580000000, 0.249334960000000, 0.404569800000000 ] - [ -0.127847870000000, 4.250249780000000, -0.097417160000000 ] - [ -0.238071900000000, -0.165544310000000, 4.220131750000000 ]- # 6 (Sm) - [ 4.228067580000000, -0.249334960000000, 0.404569800000000 ] - [ 0.127847870000000, 4.250249780000000, 0.097417160000000 ] - [ -0.238071900000000, 0.165544310000000, 4.220131750000000 ]- # 7 (Sb) - [ 4.891067560000000, -0.223989040000000, -0.365056950000000 ] - [ 0.132283080000000, 4.987550630000000, -0.055482670000000 ] - [ 0.248684380000000, -0.140966720000000, 4.941104130000000 ]- # 8 (Sb) - [ 4.891067560000000, 0.223989040000000, -0.365056950000000 ] - [ -0.132283080000000, 4.987550630000000, 0.055482670000000 ] - [ 0.248684380000000, 0.140966720000000, 4.941104130000000 ]- # 9 (O) - [ -1.981838180000000, -0.060453690000000, -0.063847750000000 ] - [ -0.129638480000000, -1.797638350000000, 0.016906300000000 ] - [ -0.027044500000000, -0.008728310000000, -3.283444210000000 ]- # 10 (O) - [ -1.981838180000000, 0.060453690000000, -0.063847750000000 ] - [ 0.129638480000000, -1.797638350000000, -0.016906300000000 ] - [ -0.027044500000000, 0.008728310000000, -3.283444210000001 ]- # 11 (O) - [ -1.981838180000000, -0.060453690000000, -0.063847750000000 ] - [ -0.129638480000000, -1.797638350000000, 0.016906300000000 ] - [ -0.027044500000000, -0.008728310000000, -3.283444210000001 ]- # 12 (O) - [ -1.981838180000000, 0.060453690000000, -0.063847750000000 ] - [ 0.129638480000000, -1.797638350000000, -0.016906300000000 ] - [ -0.027044500000000, 0.008728310000000, -3.283444210000001 ]- # 13 (O) - [ -2.518738420000000, -0.679912270000000, 0.052218260000000 ] - [ -0.727211030000000, -2.665220110000000, 0.062491880000000 ] - [ 0.031183100000000, 0.118398160000000, -1.851695290000000 ]- # 14 (O) - [ -2.518738420000000, 0.679912270000000, 0.052218260000000 ] - [ 0.727211030000000, -2.665220110000000, -0.062491880000000 ] - [ 0.031183100000000, -0.118398160000000, -1.851695290000001 ]- # 15 (O) - [ -2.518738420000000, -0.679912270000000, 0.052218260000000 ] - [ -0.727211030000000, -2.665220110000000, 0.062491880000000 ] - [ 0.031183100000000, 0.118398160000000, -1.851695290000001 ]- # 16 (O) - [ -2.518738420000000, 0.679912270000000, 0.052218260000000 ] - [ 0.727211030000000, -2.665220110000000, -0.062491880000000 ] - [ 0.031183100000000, -0.118398160000000, -1.851695290000001 ]- # 17 (O) - [ -2.584684590000000, -0.721225910000000, 0.003417860000000 ] - [ -0.709575350000000, -2.635363500000000, -0.087621150000000 ] - [ -0.005007450000000, -0.021496160000000, -1.853830340000000 ]- # 18 (O) - [ -2.584684590000000, 0.721225910000000, 0.003417860000000 ] - [ 0.709575350000000, -2.635363500000000, 0.087621150000000 ] - [ -0.005007450000000, 0.021496160000000, -1.853830340000000 ]- # 19 (O) - [ -2.584684590000000, -0.721225910000000, 0.003417860000000 ] - [ -0.709575350000000, -2.635363500000000, -0.087621150000000 ] - [ -0.005007450000000, -0.021496160000000, -1.853830340000000 ]- # 20 (O) - [ -2.584684590000000, 0.721225910000000, 0.003417860000000 ] - [ 0.709575350000000, -2.635363500000000, 0.087621150000000 ] - [ -0.005007450000000, 0.021496160000000, -1.853830340000000 ]dielectric_constant: - 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