# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a49f6a0-6863-4034-b60b-870af4fa690d/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 Cs2PbO3 / Cmc2_1 (36) / materials id 21521](https://mdr.nims.go.jp/datasets/76e58c40-2247-447e-ae50-042de961b185) ## 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: "Cmc2_1" number: 36 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: - [ 5.659665725000000, -3.858900095000000, 0.000000000000000 ] # a - [ 5.659665725000000, 3.858900095000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.088577860000000 ] # c points: - symbol: O # 1 coordinates: [ 0.353259870000000, 0.646740130000000, 0.693495740000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.646740130000000, 0.353259870000000, 0.193495740000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.886400360000000, 0.862485920000000, 0.990377810000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.113599640000000, 0.137514080000000, 0.490377810000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.137514080000000, 0.113599640000000, 0.990377810000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.862485920000000, 0.886400360000000, 0.490377810000000 ] mass: 15.999400 - symbol: Cs # 7 coordinates: [ 0.192691570000000, 0.482304110000000, 0.254075830000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.482304110000000, 0.192691570000000, 0.754075830000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.807308430000000, 0.517695890000000, 0.754075830000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.517695890000000, 0.807308430000000, 0.254075830000000 ] mass: 132.905452 - symbol: Pb # 11 coordinates: [ 0.090161250000000, 0.909838750000000, 0.734597010000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.909838750000000, 0.090161250000000, 0.234597010000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.088344440165678, -0.129570599831764, 0.000000000000000 ] # a* - [ 0.088344440165678, 0.129570599831764, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164241966349758 ] # c*unit_cell: lattice: - [ 11.319331450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.717800190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.088577860000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.646740130000000, 0.693495740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.353259870000000, 0.193495740000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.374443140000000, 0.488042780000000, 0.990377810000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.625556860000000, 0.511957220000000, 0.490377810000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.625556860000000, 0.488042780000000, 0.990377810000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.374443140000000, 0.511957220000000, 0.490377810000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.146740130000000, 0.693495740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.853259870000000, 0.193495740000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.874443140000000, 0.988042780000000, 0.990377810000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.125556860000000, 0.011957220000000, 0.490377810000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.125556860000000, 0.988042780000000, 0.990377810000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.874443140000000, 0.011957220000000, 0.490377810000000 ] mass: 15.999400 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.837497840000000, 0.644806270000000, 0.254075830000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.837497840000000, 0.355193730000000, 0.754075830000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.162502160000000, 0.355193730000000, 0.754075830000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.162502160000000, 0.644806270000000, 0.254075830000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.337497840000000, 0.144806270000000, 0.254075830000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.337497840000000, 0.855193730000000, 0.754075830000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 19 coordinates: [ 0.662502160000000, 0.855193730000000, 0.754075830000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 20 coordinates: [ 0.662502160000000, 0.144806270000000, 0.254075830000000 ] mass: 132.905452 reduced_to: 16 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.909838750000000, 0.734597010000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.000000000000000, 0.090161250000000, 0.234597010000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.500000000000000, 0.409838750000000, 0.734597010000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.590161250000000, 0.234597010000000 ] mass: 207.200000 reduced_to: 22supercell: lattice: - [ 11.319331450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.435600380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.177155720000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.323370065000000, 0.346747870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.823370065000000, 0.346747870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.323370065000000, 0.846747870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.823370065000000, 0.846747870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.176629935000000, 0.096747870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.676629935000000, 0.096747870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.176629935000000, 0.596747870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.676629935000000, 0.596747870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.374443140000000, 0.244021390000000, 0.495188905000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.374443140000000, 0.744021390000000, 0.495188905000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.374443140000000, 0.244021390000000, 0.995188905000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.374443140000000, 0.744021390000000, 0.995188905000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.625556860000000, 0.255978610000000, 0.245188905000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.625556860000000, 0.755978610000000, 0.245188905000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.625556860000000, 0.255978610000000, 0.745188905000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.625556860000000, 0.755978610000000, 0.745188905000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.625556860000000, 0.244021390000000, 0.495188905000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.625556860000000, 0.744021390000000, 0.495188905000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.625556860000000, 0.244021390000000, 0.995188905000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.625556860000000, 0.744021390000000, 0.995188905000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.374443140000000, 0.255978610000000, 0.245188905000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.374443140000000, 0.755978610000000, 0.245188905000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.374443140000000, 0.255978610000000, 0.745188905000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.374443140000000, 0.755978610000000, 0.745188905000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.073370065000000, 0.346747870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.573370065000000, 0.346747870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.073370065000000, 0.846747870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.573370065000000, 0.846747870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.426629935000000, 0.096747870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.926629935000000, 0.096747870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.426629935000000, 0.596747870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.926629935000000, 0.596747870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 33 coordinates: [ 0.874443140000000, 0.494021390000000, 0.495188905000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.874443140000000, 0.994021390000000, 0.495188905000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 35 coordinates: [ 0.874443140000000, 0.494021390000000, 0.995188905000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 36 coordinates: [ 0.874443140000000, 0.994021390000000, 0.995188905000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 37 coordinates: [ 0.125556860000000, 0.005978610000000, 0.245188905000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.125556860000000, 0.505978610000000, 0.245188905000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 39 coordinates: [ 0.125556860000000, 0.005978610000000, 0.745188905000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 40 coordinates: [ 0.125556860000000, 0.505978610000000, 0.745188905000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 41 coordinates: [ 0.125556860000000, 0.494021390000000, 0.495188905000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.125556860000000, 0.994021390000000, 0.495188905000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 43 coordinates: [ 0.125556860000000, 0.494021390000000, 0.995188905000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 44 coordinates: [ 0.125556860000000, 0.994021390000000, 0.995188905000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 45 coordinates: [ 0.874443140000000, 0.005978610000000, 0.245188905000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.874443140000000, 0.505978610000000, 0.245188905000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.874443140000000, 0.005978610000000, 0.745188905000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 48 coordinates: [ 0.874443140000000, 0.505978610000000, 0.745188905000000 ] mass: 15.999400 reduced_to: 21 - symbol: Cs # 49 coordinates: [ 0.837497840000000, 0.322403135000000, 0.127037915000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.837497840000000, 0.822403135000000, 0.127037915000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.837497840000000, 0.322403135000000, 0.627037915000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.837497840000000, 0.822403135000000, 0.627037915000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.837497840000000, 0.177596865000000, 0.377037915000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.837497840000000, 0.677596865000000, 0.377037915000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 55 coordinates: [ 0.837497840000000, 0.177596865000000, 0.877037915000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 56 coordinates: [ 0.837497840000000, 0.677596865000000, 0.877037915000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.162502160000000, 0.177596865000000, 0.377037915000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.162502160000000, 0.677596865000000, 0.377037915000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 59 coordinates: [ 0.162502160000000, 0.177596865000000, 0.877037915000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 60 coordinates: [ 0.162502160000000, 0.677596865000000, 0.877037915000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 61 coordinates: [ 0.162502160000000, 0.322403135000000, 0.127037915000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.162502160000000, 0.822403135000000, 0.127037915000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.162502160000000, 0.322403135000000, 0.627037915000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.162502160000000, 0.822403135000000, 0.627037915000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.337497840000000, 0.072403135000000, 0.127037915000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 66 coordinates: [ 0.337497840000000, 0.572403135000000, 0.127037915000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 67 coordinates: [ 0.337497840000000, 0.072403135000000, 0.627037915000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 68 coordinates: [ 0.337497840000000, 0.572403135000000, 0.627037915000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 69 coordinates: [ 0.337497840000000, 0.427596865000000, 0.377037915000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 70 coordinates: [ 0.337497840000000, 0.927596865000000, 0.377037915000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 71 coordinates: [ 0.337497840000000, 0.427596865000000, 0.877037915000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 72 coordinates: [ 0.337497840000000, 0.927596865000000, 0.877037915000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 73 coordinates: [ 0.662502160000000, 0.427596865000000, 0.377037915000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 74 coordinates: [ 0.662502160000000, 0.927596865000000, 0.377037915000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 75 coordinates: [ 0.662502160000000, 0.427596865000000, 0.877037915000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 76 coordinates: [ 0.662502160000000, 0.927596865000000, 0.877037915000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 77 coordinates: [ 0.662502160000000, 0.072403135000000, 0.127037915000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 78 coordinates: [ 0.662502160000000, 0.572403135000000, 0.127037915000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 79 coordinates: [ 0.662502160000000, 0.072403135000000, 0.627037915000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 80 coordinates: [ 0.662502160000000, 0.572403135000000, 0.627037915000000 ] mass: 132.905452 reduced_to: 61 - symbol: Pb # 81 coordinates: [ 0.000000000000000, 0.454919375000000, 0.367298505000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 82 coordinates: [ 0.000000000000000, 0.954919375000000, 0.367298505000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 83 coordinates: [ 0.000000000000000, 0.454919375000000, 0.867298505000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 84 coordinates: [ 0.000000000000000, 0.954919375000000, 0.867298505000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 85 coordinates: [ 0.000000000000000, 0.045080625000000, 0.117298505000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.000000000000000, 0.545080625000000, 0.117298505000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.000000000000000, 0.045080625000000, 0.617298505000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.000000000000000, 0.545080625000000, 0.617298505000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.500000000000000, 0.204919375000000, 0.367298505000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 90 coordinates: [ 0.500000000000000, 0.704919375000000, 0.367298505000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 91 coordinates: [ 0.500000000000000, 0.204919375000000, 0.867298505000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 92 coordinates: [ 0.500000000000000, 0.704919375000000, 0.867298505000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 93 coordinates: [ 0.500000000000000, 0.295080625000000, 0.117298505000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 94 coordinates: [ 0.500000000000000, 0.795080625000000, 0.117298505000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 95 coordinates: [ 0.500000000000000, 0.295080625000000, 0.617298505000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 96 coordinates: [ 0.500000000000000, 0.795080625000000, 0.617298505000000 ] mass: 207.200000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.520800990000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.678225050000000, -0.099664720000000 ] - [ 0.000000000000000, 0.025380720000000, -1.747514810000000 ]- # 2 (O) - [ -1.520800990000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.678225050000000, 0.099664720000000 ] - [ -0.000000000000000, -0.025380720000000, -1.747514810000000 ]- # 3 (O) - [ -1.863487820000000, -0.080497560000000, 0.000540860000000 ] - [ -0.066416710000000, -1.669392640000000, -0.318530510000000 ] - [ 0.023009480000000, -0.478990740000000, -2.685370370000000 ]- # 4 (O) - [ -1.863487820000000, -0.080497560000000, -0.000540860000000 ] - [ -0.066416710000000, -1.669392640000000, 0.318530510000000 ] - [ -0.023009480000000, 0.478990740000000, -2.685370370000000 ]- # 5 (O) - [ -1.863487820000000, 0.080497560000000, -0.000540860000000 ] - [ 0.066416710000000, -1.669392640000000, -0.318530510000000 ] - [ -0.023009480000000, -0.478990740000000, -2.685370370000000 ]- # 6 (O) - [ -1.863487820000000, 0.080497560000000, 0.000540860000000 ] - [ 0.066416710000000, -1.669392640000000, 0.318530510000000 ] - [ 0.023009480000000, 0.478990740000000, -2.685370370000000 ]- # 7 (Cs) - [ 1.437039100000000, 0.185006610000000, 0.017530340000000 ] - [ 0.026626940000000, 1.496682000000000, 0.056394470000000 ] - [ 0.054361350000000, -0.011392360000000, 1.238697000000000 ]- # 8 (Cs) - [ 1.437039100000000, -0.185006610000000, 0.017530340000000 ] - [ -0.026626940000000, 1.496682000000000, -0.056394470000000 ] - [ 0.054361350000000, 0.011392360000000, 1.238697000000000 ]- # 9 (Cs) - [ 1.437039100000000, 0.185006610000000, -0.017530340000000 ] - [ 0.026626940000000, 1.496682000000000, -0.056394470000000 ] - [ -0.054361350000000, 0.011392360000000, 1.238697000000000 ]- # 10 (Cs) - [ 1.437039100000000, -0.185006610000000, -0.017530340000000 ] - [ -0.026626940000000, 1.496682000000000, 0.056394470000000 ] - [ -0.054361350000000, -0.011392360000000, 1.238697000000000 ]- # 11 (Pb) - [ 2.373698430000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.023646340000000, 0.089054520000000 ] - [ -0.000000000000000, -0.130078800000000, 4.640861560000000 ]- # 12 (Pb) - [ 2.373698430000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.023646340000000, -0.089054520000000 ] - [ 0.000000000000000, 0.130078800000000, 4.640861560000000 ]dielectric_constant: - [ 3.794038790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.965864480000000, 0.000000000000000 ] - 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