# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/06dbd7fe-24e9-4220-ada3-93b79a427093/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 Sr3SiO / Pnma (62) / materials id 30949](https://mdr.nims.go.jp/datasets/9d939f22-c153-4494-ac33-ab0c7d6ba77c) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.088632840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.014002120000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.058578160000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: Si # 5 coordinates: [ 0.026246030000000, 0.750000000000000, 0.006004500000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.526246030000000, 0.750000000000000, 0.493995500000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.473753970000000, 0.250000000000000, 0.506004500000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.973753970000000, 0.250000000000000, 0.993995500000000 ] mass: 28.085500 - symbol: Sr # 9 coordinates: [ 0.781199420000000, 0.968280190000000, 0.218352360000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.281199420000000, 0.531719810000000, 0.281647640000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.718800580000000, 0.031719810000000, 0.718352360000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.218800580000000, 0.468280190000000, 0.781647640000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.781199420000000, 0.531719810000000, 0.218352360000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.281199420000000, 0.968280190000000, 0.281647640000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.718800580000000, 0.468280190000000, 0.718352360000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.218800580000000, 0.031719810000000, 0.781647640000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.490137780000000, 0.750000000000000, 0.939159910000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.990137780000000, 0.750000000000000, 0.560840090000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.009862220000000, 0.250000000000000, 0.439159910000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.509862220000000, 0.250000000000000, 0.060840090000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.141070926167478, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.099860174585224, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141671591265627 ] # c*unit_cell: lattice: - [ 7.088632840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.014002120000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.058578160000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.026246030000000, 0.750000000000000, 0.006004500000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.526246030000000, 0.750000000000000, 0.493995500000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.473753970000000, 0.250000000000000, 0.506004500000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.973753970000000, 0.250000000000000, 0.993995500000000 ] mass: 28.085500 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.781199420000000, 0.968280190000000, 0.218352360000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.281199420000000, 0.531719810000000, 0.281647640000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.718800580000000, 0.031719810000000, 0.718352360000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.218800580000000, 0.468280190000000, 0.781647640000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.781199420000000, 0.531719810000000, 0.218352360000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.281199420000000, 0.968280190000000, 0.281647640000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.718800580000000, 0.468280190000000, 0.718352360000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.218800580000000, 0.031719810000000, 0.781647640000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.490137780000000, 0.750000000000000, 0.939159910000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.990137780000000, 0.750000000000000, 0.560840090000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.009862220000000, 0.250000000000000, 0.439159910000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.509862220000000, 0.250000000000000, 0.060840090000000 ] mass: 87.620000 reduced_to: 20supercell: lattice: - [ 14.177265680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.014002120000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.117156319999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.013123015000000, 0.750000000000000, 0.003002250000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.513123015000000, 0.750000000000000, 0.003002250000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.013123015000000, 0.750000000000000, 0.503002250000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.513123015000000, 0.750000000000000, 0.503002250000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.263123015000000, 0.750000000000000, 0.246997750000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.763123015000000, 0.750000000000000, 0.246997750000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.263123015000000, 0.750000000000000, 0.746997750000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.763123015000000, 0.750000000000000, 0.746997750000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.236876985000000, 0.250000000000000, 0.253002250000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.736876985000000, 0.250000000000000, 0.253002250000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.236876985000000, 0.250000000000000, 0.753002250000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.736876985000000, 0.250000000000000, 0.753002250000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.486876985000000, 0.250000000000000, 0.496997750000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.986876985000000, 0.250000000000000, 0.496997750000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.486876985000000, 0.250000000000000, 0.996997750000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.986876985000000, 0.250000000000000, 0.996997750000000 ] mass: 28.085500 reduced_to: 29 - symbol: Sr # 33 coordinates: [ 0.390599710000000, 0.968280190000000, 0.109176180000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.890599710000000, 0.968280190000000, 0.109176180000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.390599710000000, 0.968280190000000, 0.609176180000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.890599710000000, 0.968280190000000, 0.609176180000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.140599710000000, 0.531719810000000, 0.140823820000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.640599710000000, 0.531719810000000, 0.140823820000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.140599710000000, 0.531719810000000, 0.640823820000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.640599710000000, 0.531719810000000, 0.640823820000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.359400290000000, 0.031719810000000, 0.359176180000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.859400290000000, 0.031719810000000, 0.359176180000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.359400290000000, 0.031719810000000, 0.859176180000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 44 coordinates: [ 0.859400290000000, 0.031719810000000, 0.859176180000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 45 coordinates: [ 0.109400290000000, 0.468280190000000, 0.390823820000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.609400290000000, 0.468280190000000, 0.390823820000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.109400290000000, 0.468280190000000, 0.890823820000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 48 coordinates: [ 0.609400290000000, 0.468280190000000, 0.890823820000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.390599710000000, 0.531719810000000, 0.109176180000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.890599710000000, 0.531719810000000, 0.109176180000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.390599710000000, 0.531719810000000, 0.609176180000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.890599710000000, 0.531719810000000, 0.609176180000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.140599710000000, 0.968280190000000, 0.140823820000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.640599710000000, 0.968280190000000, 0.140823820000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.140599710000000, 0.968280190000000, 0.640823820000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.640599710000000, 0.968280190000000, 0.640823820000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.359400290000000, 0.468280190000000, 0.359176180000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.859400290000000, 0.468280190000000, 0.359176180000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.359400290000000, 0.468280190000000, 0.859176180000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.859400290000000, 0.468280190000000, 0.859176180000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.109400290000000, 0.031719810000000, 0.390823820000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.609400290000000, 0.031719810000000, 0.390823820000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.109400290000000, 0.031719810000000, 0.890823820000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.609400290000000, 0.031719810000000, 0.890823820000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 65 coordinates: [ 0.245068890000000, 0.750000000000000, 0.469579955000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.745068890000000, 0.750000000000000, 0.469579955000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.245068890000000, 0.750000000000000, 0.969579955000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.745068890000000, 0.750000000000000, 0.969579955000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.495068890000000, 0.750000000000000, 0.280420045000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.995068890000000, 0.750000000000000, 0.280420045000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.495068890000000, 0.750000000000000, 0.780420045000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.995068890000000, 0.750000000000000, 0.780420045000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.004931110000000, 0.250000000000000, 0.219579955000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.504931110000000, 0.250000000000000, 0.219579955000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.004931110000000, 0.250000000000000, 0.719579955000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.504931110000000, 0.250000000000000, 0.719579955000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.254931110000000, 0.250000000000000, 0.030420045000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 78 coordinates: [ 0.754931110000000, 0.250000000000000, 0.030420045000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 79 coordinates: [ 0.254931110000000, 0.250000000000000, 0.530420045000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 80 coordinates: [ 0.754931110000000, 0.250000000000000, 0.530420045000000 ] mass: 87.620000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -3.084689410000000, 0.181719050000000, 0.138509030000000 ] - [ 0.249374850000000, -2.964557490000000, 0.451004730000000 ] - [ 0.074585720000000, 0.117506230000000, -2.938296800000000 ]- # 2 (O) - [ -3.084689410000000, -0.181719050000000, -0.138509030000000 ] - [ -0.249374850000000, -2.964557490000000, 0.451004730000000 ] - [ -0.074585720000000, 0.117506230000000, -2.938296800000000 ]- # 3 (O) - [ -3.084689410000000, 0.181719050000000, -0.138509030000000 ] - [ 0.249374850000000, -2.964557490000000, -0.451004730000000 ] - [ -0.074585720000000, -0.117506230000000, -2.938296800000000 ]- # 4 (O) - [ -3.084689410000000, -0.181719050000000, 0.138509030000000 ] - [ -0.249374850000000, -2.964557490000000, -0.451004730000000 ] - [ 0.074585720000000, -0.117506230000000, -2.938296800000000 ]- # 5 (Si) - [ -6.510207350000000, 0.000000000000000, 0.630383420000000 ] - [ 0.000000000000000, -9.229531240000000, 0.000000000000000 ] - [ -0.018653830000000, 0.000000000000000, -6.446162370000001 ]- # 6 (Si) - [ -6.510207350000000, 0.000000000000000, -0.630383420000000 ] - [ 0.000000000000000, -9.229531240000000, 0.000000000000000 ] - [ 0.018653830000000, 0.000000000000000, -6.446162370000001 ]- # 7 (Si) - [ -6.510207350000000, 0.000000000000000, -0.630383420000000 ] - [ 0.000000000000000, -9.229531240000000, 0.000000000000000 ] - [ 0.018653830000000, 0.000000000000000, -6.446162370000001 ]- # 8 (Si) - [ -6.510207350000000, 0.000000000000000, 0.630383420000000 ] - [ 0.000000000000000, -9.229531240000000, 0.000000000000000 ] - [ -0.018653830000000, 0.000000000000000, -6.446162370000001 ]- # 9 (Sr) - [ 3.198804310000000, 0.036260010000000, -0.825253180000000 ] - [ -0.171878350000000, 4.735420960000000, -0.394212610000000 ] - [ -0.881292850000000, -0.318447380000000, 3.144383790000000 ]- # 10 (Sr) - [ 3.198804310000000, -0.036260010000000, 0.825253180000000 ] - [ 0.171878350000000, 4.735420960000000, -0.394212610000000 ] - [ 0.881292850000000, -0.318447380000000, 3.144383790000001 ]- # 11 (Sr) - [ 3.198804310000000, 0.036260010000000, 0.825253180000000 ] - [ -0.171878350000000, 4.735420960000000, 0.394212610000000 ] - [ 0.881292850000000, 0.318447380000000, 3.144383790000001 ]- # 12 (Sr) - [ 3.198804310000000, -0.036260010000000, -0.825253180000000 ] - [ 0.171878350000000, 4.735420960000000, 0.394212610000000 ] - [ -0.881292850000000, 0.318447380000000, 3.144383790000001 ]- # 13 (Sr) - [ 3.198804310000000, -0.036260010000000, -0.825253180000000 ] - [ 0.171878350000000, 4.735420960000000, 0.394212610000000 ] - [ -0.881292850000000, 0.318447380000000, 3.144383790000001 ]- # 14 (Sr) - [ 3.198804310000000, 0.036260010000000, 0.825253180000000 ] - [ -0.171878350000000, 4.735420960000000, 0.394212610000000 ] - [ 0.881292850000000, 0.318447380000000, 3.144383790000001 ]- # 15 (Sr) - [ 3.198804310000000, -0.036260010000000, 0.825253180000000 ] - [ 0.171878350000000, 4.735420960000000, -0.394212610000000 ] - [ 0.881292850000000, -0.318447380000000, 3.144383790000001 ]- # 16 (Sr) - [ 3.198804310000000, 0.036260010000000, -0.825253180000000 ] - [ -0.171878350000000, 4.735420960000000, -0.394212610000000 ] - [ -0.881292850000000, -0.318447380000000, 3.144383790000001 ]- # 17 (Sr) - [ 3.197288140000000, 0.000000000000000, -0.144958050000000 ] - [ 0.000000000000000, 2.723246810000000, 0.000000000000000 ] - [ -0.566593760000000, 0.000000000000000, 3.095691590000000 ]- # 18 (Sr) - [ 3.197288140000000, 0.000000000000000, 0.144958050000000 ] - [ 0.000000000000000, 2.723246810000000, 0.000000000000000 ] - [ 0.566593760000000, 0.000000000000000, 3.095691590000001 ]- # 19 (Sr) - [ 3.197288140000000, 0.000000000000000, 0.144958050000000 ] - [ 0.000000000000000, 2.723246810000000, 0.000000000000000 ] - [ 0.566593760000000, 0.000000000000000, 3.095691590000001 ]- # 20 (Sr) - [ 3.197288140000000, 0.000000000000000, -0.144958050000000 ] - [ 0.000000000000000, 2.723246810000000, 0.000000000000000 ] - [ -0.566593760000000, 0.000000000000000, 3.095691590000001 ]dielectric_constant: - [ 39.846956890000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 72.255042320000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 39.606481279999997 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0521928400000000, 0.0012822900000000, 0.0005002900000000 ] - [ 0.0012836700000000, -0.0001495400000000, 0.0000025900000000 ] - [ -0.0002034800000000, -0.0000204000000000, -0.0000374800000000 ] - [ 0.0003884600000000, 0.0000415200000000, 0.0000014500000000 ] - [ -0.0001439900000000, -0.0001185700000000, -0.0007115500000000 ] - [ -0.0001399000000000, 0.0000367300000000, 0.0006498800000000 ] - [ -0.0001444800000000, 0.0000361700000000, 0.0006520500000000 ] - [ -0.0001404700000000, -0.0001183500000000, -0.0007089900000000 ] - [ 0.0027912700000000, -0.0007812200000000, -0.0044143600000000 ] - [ 0.0027722700000000, 0.0005787900000000, 0.0022020100000000 ] - [ 0.0027784800000000, 0.0005812000000000, 0.0022044400000000 ] - [ 0.0027596000000000, -0.0007700400000000, -0.0043692100000000 ] - 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