# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b41f635-ec2e-4ccf-88ab-6af739798e0f/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 SrBPO5 / P3_121 (152) / materials id 6486](https://mdr.nims.go.jp/datasets/16cf3c47-d91b-4948-ab53-634f3c8231ab)

## 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: "P3_121"  number: 152  Hall_symbol: "P 31 2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.852786140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.426393070000000,     5.934686880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.822409690000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.900345670000000,  0.900345670000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.099654330000000,  0.166666670000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.099654330000000,  0.000000000000000,  0.833333330000000 ]    mass: 10.811000  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.044881930000000,  0.666666670000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.955118070000000,  0.955118070000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.044881930000000,  0.000000000000000,  0.333333330000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.450639440000000,  0.588700360000000,  0.852870830000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.411299640000000,  0.861939080000000,  0.186204160000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.138060920000000,  0.549360560000000,  0.519537490000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.338838820000000,  0.187416560000000,  0.871818690000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.812583440000000,  0.151422260000000,  0.205152020000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.848577740000000,  0.661161180000000,  0.538485350000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.151422260000000,  0.812583440000000,  0.794847980000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.661161180000000,  0.848577740000000,  0.461514650000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.187416560000000,  0.338838820000000,  0.128181310000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.588700360000000,  0.450639440000000,  0.147129170000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.549360560000000,  0.138060920000000,  0.480462510000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.861939080000000,  0.411299640000000,  0.813795840000000 ]    mass: 15.999400  - symbol: P  # 19    coordinates: [  0.000000000000000,  0.593660870000000,  0.666666670000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.593660870000000,  0.000000000000000,  0.333333330000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.406339130000000,  0.406339130000000,  0.000000000000000 ]    mass: 30.973762  - symbol: Sr # 22    coordinates: [  0.000000000000000,  0.606982360000000,  0.166666670000000 ]    mass: 87.620000  - symbol: Sr # 23    coordinates: [  0.606982360000000,  0.000000000000000,  0.833333330000000 ]    mass: 87.620000  - symbol: Sr # 24    coordinates: [  0.393017640000000,  0.393017640000000,  0.500000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.145926048116832,     0.084250443217992,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.168500886435983,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.146575776805922 ] # c*unit_cell:  lattice:  - [     6.852786140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.426393070000000,     5.934686880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.822409690000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.900345670000000,  0.900345670000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.099654330000000,  0.166666670000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.099654330000000,  0.000000000000000,  0.833333330000000 ]    mass: 10.811000    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.044881930000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.955118070000000,  0.955118070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.044881930000000,  0.000000000000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.450639440000000,  0.588700360000000,  0.852870830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.411299640000000,  0.861939080000000,  0.186204160000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.138060920000000,  0.549360560000000,  0.519537490000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.338838820000000,  0.187416560000000,  0.871818690000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.812583440000000,  0.151422260000000,  0.205152020000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.848577740000000,  0.661161180000000,  0.538485350000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.151422260000000,  0.812583440000000,  0.794847980000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.661161180000000,  0.848577740000000,  0.461514650000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.187416560000000,  0.338838820000000,  0.128181310000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.588700360000000,  0.450639440000000,  0.147129170000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.549360560000000,  0.138060920000000,  0.480462510000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.861939080000000,  0.411299640000000,  0.813795840000000 ]    mass: 15.999400    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.000000000000000,  0.593660870000000,  0.666666670000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.593660870000000,  0.000000000000000,  0.333333330000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.406339130000000,  0.406339130000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: Sr # 22    coordinates: [  0.000000000000000,  0.606982360000000,  0.166666670000000 ]    mass: 87.620000    reduced_to: 22  - symbol: Sr # 23    coordinates: [  0.606982360000000,  0.000000000000000,  0.833333330000000 ]    mass: 87.620000    reduced_to: 23  - symbol: Sr # 24    coordinates: [  0.393017640000000,  0.393017640000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 24supercell:  lattice:  - [     6.852786140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.426393070000000,     5.934686880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.644819379999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.900345670000000,  0.900345670000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.900345670000000,  0.900345670000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.099654330000000,  0.083333335000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.099654330000000,  0.583333335000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.099654330000000,  0.000000000000000,  0.416666665000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.099654330000000,  0.000000000000000,  0.916666665000000 ]    mass: 10.811000    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.044881930000000,  0.333333335000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.044881930000000,  0.833333335000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.955118070000000,  0.955118070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.955118070000000,  0.955118070000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.044881930000000,  0.000000000000000,  0.166666665000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.044881930000000,  0.000000000000000,  0.666666665000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.450639440000000,  0.588700360000000,  0.426435415000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.450639440000000,  0.588700360000000,  0.926435415000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.411299640000000,  0.861939080000000,  0.093102080000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.411299640000000,  0.861939080000000,  0.593102080000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.138060920000000,  0.549360560000000,  0.259768745000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.138060920000000,  0.549360560000000,  0.759768745000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.338838820000000,  0.187416560000000,  0.435909345000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.338838820000000,  0.187416560000000,  0.935909345000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.812583440000000,  0.151422260000000,  0.102576010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.812583440000000,  0.151422260000000,  0.602576010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.848577740000000,  0.661161180000000,  0.269242675000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.848577740000000,  0.661161180000000,  0.769242675000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.151422260000000,  0.812583440000000,  0.397423990000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.151422260000000,  0.812583440000000,  0.897423990000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.661161180000000,  0.848577740000000,  0.230757325000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.661161180000000,  0.848577740000000,  0.730757325000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.187416560000000,  0.338838820000000,  0.064090655000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.187416560000000,  0.338838820000000,  0.564090655000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.588700360000000,  0.450639440000000,  0.073564585000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.588700360000000,  0.450639440000000,  0.573564585000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.549360560000000,  0.138060920000000,  0.240231255000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.549360560000000,  0.138060920000000,  0.740231255000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.861939080000000,  0.411299640000000,  0.406897920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.861939080000000,  0.411299640000000,  0.906897920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: P  # 37    coordinates: [  0.000000000000000,  0.593660870000000,  0.333333335000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.000000000000000,  0.593660870000000,  0.833333335000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.593660870000000,  0.000000000000000,  0.166666665000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.593660870000000,  0.000000000000000,  0.666666665000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 41    coordinates: [  0.406339130000000,  0.406339130000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.406339130000000,  0.406339130000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 41  - symbol: Sr # 43    coordinates: [  0.000000000000000,  0.606982360000000,  0.083333335000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.000000000000000,  0.606982360000000,  0.583333335000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 45    coordinates: [  0.606982360000000,  0.000000000000000,  0.416666665000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.606982360000000,  0.000000000000000,  0.916666665000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 47    coordinates: [  0.393017640000000,  0.393017640000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.393017640000000,  0.393017640000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 47born_effective_charge:- # 1 (B)  - [  2.422942240000000, -0.088589440000000,  0.313191340000000 ]  - [ -0.088589440000000,  2.320647960000000, -0.180821100000000 ]  - [  0.248996700000000, -0.143758310000000,  2.710503550000000 ]- # 2 (B)  - [  2.422942235547037,  0.088589442453234, -0.313191336036233 ]  - [  0.088589442688604,  2.320647964452963, -0.180821106865446 ]  - [ -0.248996698547812, -0.143758312515263,  2.710503550000000 ]- # 3 (B)  - [  2.269500824452963, -0.000000002629761, -0.000000003963767 ]  - [ -0.000000002512077,  2.474089375547037,  0.361642206865446 ]  - [ -0.000000001452188,  0.287516622515263,  2.710503550000000 ]- # 4 (O)  - [ -1.457385470000000, -0.068863720000000, -0.449074840000000 ]  - [ -0.068863720000000, -1.377868500000000, -0.259273480000000 ]  - [ -0.459572870000000, -0.265334520000000, -2.351402800000000 ]- # 5 (O)  - [ -1.457385473419099,  0.068863717934502,  0.449074840058456 ]  - [  0.068863718117463, -1.377868496580901, -0.259273479898752 ]  - [  0.459572869973578, -0.265334520045765, -2.351402800000000 ]- # 6 (O)  - [ -1.338110011580901,  0.000000001928277, -0.000000000058456 ]  - [  0.000000002019758, -1.497143958419098,  0.518546959898752 ]  - [  0.000000000026422,  0.530669040045765, -2.351402800000000 ]- # 7 (O)  - [ -1.102454040000000,  0.121082810000000, -0.152721300000000 ]  - [  0.207260460000000, -2.043453750000000,  0.458883410000000 ]  - [ -0.135059760000000,  0.382666860000000, -1.728381260000000 ]- # 8 (O)  - [ -1.666027016033959, -0.532639468929753, -0.321044040171268 ]  - [ -0.446461819798176, -1.479880773966041, -0.361702230586834 ]  - [ -0.263869342166543, -0.308298613111339, -1.728381260000000 ]- # 9 (O)  - [ -1.950380628966041,  0.282290184342749,  0.473765340171268 ]  - [  0.368467834556901, -1.195527161033959, -0.097181179413166 ]  - [  0.398929102166543, -0.074368246888661, -1.728381260000000 ]- # 10 (O)  - [ -1.417532130000000, -0.222489490000000,  0.006584010000000 ]  - [ -0.319697260000000, -2.308528400000000, -0.596965630000000 ]  - [ -0.026931430000000, -0.641962790000000, -1.530046760000000 ]- # 11 (O)  - [ -2.320553082019703, -0.201662129810848,  0.513695395422792 ]  - [ -0.298869899783181, -1.405507447980297,  0.304184734922558 ]  - [  0.569421799793609,  0.297658092475249, -1.530046760000001 ]- # 12 (O)  - [ -1.851005582980297,  0.569963274173806, -0.520279405422791 ]  - [  0.472755505226523, -1.875054947019703,  0.292780895077442 ]  - [ -0.542490369793609,  0.344304697524750, -1.530046760000001 ]- # 13 (O)  - [ -1.417532130000000,  0.222489490000000, -0.006584010000000 ]  - [  0.319697260000000, -2.308528400000000, -0.596965630000000 ]  - [  0.026931430000000, -0.641962790000000, -1.530046760000001 ]- # 14 (O)  - [ -2.320553082019703,  0.201662129810848, -0.513695395422792 ]  - [  0.298869899783181, -1.405507447980297,  0.304184734922558 ]  - [ -0.569421799793609,  0.297658092475249, -1.530046760000001 ]- # 15 (O)  - [ -1.851005582980297, -0.569963274173806,  0.520279405422791 ]  - [ -0.472755505226523, -1.875054947019703,  0.292780895077442 ]  - [  0.542490369793609,  0.344304697524750, -1.530046760000001 ]- # 16 (O)  - [ -1.950380628966041, -0.282290184342749, -0.473765340171268 ]  - [ -0.368467834556901, -1.195527161033959, -0.097181179413166 ]  - [ -0.398929102166543, -0.074368246888661, -1.728381260000000 ]- # 17 (O)  - [ -1.666027016033959,  0.532639468929753,  0.321044040171268 ]  - [  0.446461819798176, -1.479880773966041, -0.361702230586834 ]  - [  0.263869342166543, -0.308298613111339, -1.728381260000000 ]- # 18 (O)  - [ -1.102454040000000, -0.121082810000000,  0.152721300000000 ]  - [ -0.207260460000000, -2.043453750000000,  0.458883410000000 ]  - [  0.135059760000000,  0.382666860000000, -1.728381260000000 ]- # 19 (P)  - [  3.128493220000000, -0.290325890000000, -0.145818300000000 ]  - [ -0.290325890000000,  3.463732680000000, -0.084188240000000 ]  - [  0.010463440000000,  0.006041070000000,  3.559530630000000 ]- # 20 (P)  - [  3.631352411116327,  0.000000000451673, -0.000000004491474 ]  - [  0.000000000837350,  2.960873488883673,  0.168376472220539 ]  - [  0.000000000089515, -0.012082139844955,  3.559530630000001 ]- # 21 (P)  - [  3.128493218883674,  0.290325888969811,  0.145818304491474 ]  - [  0.290325889741166,  3.463732681116327, -0.084188232220539 ]  - [ -0.010463440089515,  0.006041069844955,  3.559530630000001 ]- # 22 (Sr)  - [  2.669191770000000,  0.082280230000000,  0.063465310000000 ]  - [  0.082280230000000,  2.574182750000000,  0.036641720000000 ]  - [  0.227843920000000,  0.131545750000000,  2.598224670000000 ]- # 23 (Sr)  - [  2.526678235590773, -0.000000002491016,  0.000000005337279 ]  - [ -0.000000002600320,  2.716696284409226, -0.073283430755562 ]  - [  0.000000001335545, -0.263091497686767,  2.598224670000000 ]- # 24 (Sr)  - [  2.669191774409227, -0.082280227345028, -0.063465315337279 ]  - [ -0.082280227563635,  2.574182745590774,  0.036641710755562 ]  - [ -0.227843921335545,  0.131545747686767,  2.598224670000000 ]dielectric_constant:  - [  2.861172490000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.861172490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.936099260000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2591508000000000, -0.0129663500000000,  0.0083264600000000 ]  - [  -0.0000877500000000, -0.0000834700000000,  0.0005538300000000 ]  - [  -0.0192046400000000,  0.0075335300000000, -0.0108832400000000 ]  - [  -0.0001763000000000,  0.0007669400000000,  0.0018840800000000 ]  - [   0.0050059500000000,  0.0066095200000000,  0.0144536200000000 ]  - [   0.0021205000000000,  0.0005551200000000, -0.0012309900000000 ]  - [   0.0456770400000000,  0.0012829500000000,  0.0098160200000000 ]  - [  -0.0007496700000000,  0.0010272400000000,  0.0005936700000000 ]  - [   0.0007609200000000, -0.0009982200000000,  0.0081760800000000 ]  - [  -0.0002241500000000, -0.0003809300000000, -0.0047379600000000 ]  - [   0.0754445000000000,  0.0188651500000000, -0.0432858300000000 ]  - [   0.0014609200000000, -0.0000331900000000, -0.0009606000000000 ]  - [   0.0002984300000000, -0.0025396000000000,  0.0022230500000000 ]  - [  -0.0001041900000000, -0.0009882600000000, -0.0004312300000000 ]  - [  -0.0138648000000000,  0.0016551200000000, -0.0129738900000000 ]  - [  -0.0005440900000000, -0.0000167000000000,  0.0001343400000000 ]  - [  -0.0071369500000000,  0.0012029300000000,  0.0021640800000000 ]  - [  -0.0001035100000000, -0.0002660700000000, -0.0005707200000000 ]  - [   0.0008233800000000, -0.0003550800000000,  0.0014574700000000 ]  - [  -0.0012038000000000,  0.0000335900000000, -0.0002736300000000 ]  - [   0.0107881900000000,  0.0088329100000000, -0.0097619300000000 ]  - [   0.0001112600000000, -0.0000494100000000, -0.0002109200000000 ]  - [   0.0327013900000000, -0.0007263500000000,  0.0017536000000000 ]  - [   0.0002834200000000, -0.0001546700000000, -0.0003844600000000 ]  - [  -0.0041494800000000, -0.0004833400000000, -0.0040568800000000 ]  - [  -0.0006108800000000, -0.0006178500000000, -0.0003828700000000 ]  - [   0.0552336400000000,  0.0155480900000000, -0.0026203400000000 ]  - [  -0.0004282500000000,  0.0003144600000000, -0.0005374200000000 ]  - [  -0.0003554600000000, -0.0055444000000000,  0.0040281200000000 ]  - [  -0.0001164300000000, -0.0005374600000000, -0.0000393200000000 ]  - [  -0.0004305600000000, -0.0007552400000000, -0.0015511000000000 ]  - [   0.0004078800000000,  0.0001497500000000,  0.0002470000000000 ]  - [  -0.0165169500000000,  0.0148161200000000,  0.0021823200000000 ]  - [  -0.0000879500000000, -0.0002305500000000, -0.0005092600000000 ]  - [  -0.0020211700000000,  0.0047520100000000, -0.0032732300000000 ]  - [   0.0004891900000000,  0.0006255900000000, -0.0003039400000000 ]  - [   0.0297070100000000, -0.0233967400000000,  0.0139649000000000 ]  - [   0.0002167300000000, -0.0003768000000000,  0.0009076400000000 ]  - [   0.0497653100000000, -0.0444214000000000,  0.0415815800000000 ]  - [  -0.0007748300000000, -0.0002049100000000,  0.0006514800000000 ]  - [   0.0046746200000000,  0.0029920200000000,  0.0006902700000000 ]  - [   0.0000085100000000,  0.0023319800000000, -0.0007673000000000 ]  - [   0.0045337200000000, -0.0051118500000000, -0.0070053600000000 ]  - [  -0.0001480900000000,  0.0002454100000000,  0.0018685600000000 ]  - [   0.0048591600000000, -0.0046013000000000, -0.0131435300000000 ]  - [  -0.0001712200000000, -0.0004041800000000,  0.0033831800000000 ]  - [   0.0032607600000000,  0.0165235300000000, -0.0017696100000000 ]  - [  -0.0002705300000000, -0.0004196800000000,  0.0006242000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.2689904500000000,  0.0156976500000000, -0.0043299100000000 ]  - [   0.0005041600000000,  0.0008062700000000, -0.0005736800000000 ]  - [   0.0198350900000000, -0.0081998000000000,  0.0107955600000000 ]  - [   0.0006002000000000, -0.0014997200000000, -0.0019246600000000 ]  - [  -0.0060525500000000, -0.0065816000000000, -0.0143760400000000 ]  - [  -0.0029468900000000, -0.0005532800000000,  0.0012154400000000 ]  - [  -0.0473690400000000,  0.0008223300000000, -0.0106416200000000 ]  - [  -0.0007084900000000,  0.0015069500000000, -0.0005797600000000 ]  - [  -0.0022692500000000, -0.0015414900000000, -0.0081715700000000 ]  - [  -0.0012446200000000, -0.0021743400000000,  0.0048214500000000 ]  - [  -0.0725349900000000, -0.0181161500000000,  0.0417538700000000 ]  - [   0.0014631300000000,  0.0000321500000000,  0.0009876400000000 ]  - [   0.0002868400000000,  0.0025814700000000, -0.0022985300000000 ]  - [   0.0006940600000000,  0.0010144500000000,  0.0003800000000000 ]  - [   0.0135298100000000, -0.0011264900000000,  0.0128315500000000 ]  - [   0.0002330400000000,  0.0005156300000000, -0.0001874400000000 ]  - [   0.0069363100000000, -0.0016836000000000, -0.0022514300000000 ]  - [  -0.0001746300000000, -0.0002533500000000,  0.0005283300000000 ]  - [  -0.0005608900000000,  0.0015414600000000, -0.0012487500000000 ]  - [   0.0014188200000000,  0.0011486000000000,  0.0004904000000000 ]  - [  -0.0118737300000000, -0.0093338600000000,  0.0100773900000000 ]  - [  -0.0012533200000000, -0.0003580600000000,  0.0004325800000000 ]  - [  -0.0315507400000000, -0.0004904200000000, -0.0015340600000000 ]  - [   0.0006381000000000, -0.0006291900000000,  0.0006070400000000 ]  - [   0.0044672100000000, -0.0006943700000000,  0.0038711200000000 ]  - [   0.0008255400000000, -0.0005615500000000,  0.0001810200000000 ]  - [  -0.0651310200000000, -0.0166499700000000,  0.0006272800000000 ]  - [  -0.0007035700000000,  0.0000879600000000,  0.0003348600000000 ]  - [   0.0012480800000000,  0.0063548400000000, -0.0042554300000000 ]  - [   0.0010358900000000,  0.0013216200000000, -0.0001641100000000 ]  - [   0.0001554900000000,  0.0012722100000000,  0.0016147800000000 ]  - [  -0.0006854200000000,  0.0003722900000000, -0.0001849600000000 ]  - [   0.0162520500000000, -0.0153121500000000, -0.0021160200000000 ]  - [  -0.0002262600000000, -0.0002674800000000,  0.0005732300000000 ]  - [   0.0026492000000000, -0.0048235300000000,  0.0034142700000000 ]  - [   0.0000960900000000, -0.0006562000000000,  0.0003742000000000 ]  - [  -0.0296052500000000,  0.0226310000000000, -0.0139118100000000 ]  - [   0.0000695000000000, -0.0001120900000000, -0.0009374900000000 ]  - [  -0.0509618600000000,  0.0442896100000000, -0.0417377500000000 ]  - [   0.0002125400000000,  0.0002125100000000, -0.0006668100000000 ]  - [  -0.0044017500000000, -0.0025032600000000, -0.0007081300000000 ]  - [   0.0002732500000000, -0.0018587100000000,  0.0007619800000000 ]  - [  -0.0052264000000000,  0.0062475000000000,  0.0070025600000000 ]  - [  -0.0005258200000000,  0.0009077400000000, -0.0018888400000000 ]  - [  -0.0035419000000000,  0.0046351100000000,  0.0132527500000000 ]  - [   0.0015010700000000,  0.0003991600000000, -0.0034112300000000 ]  - [  -0.0039708800000000, -0.0176806500000000,  0.0018106200000000 ]  - [  -0.0003966600000000, -0.0007372300000000, -0.0006398800000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0035272700000000, -0.0086122400000000, -0.3709779600000000 ]  - [   0.0007669700000000,  0.0000289700000000,  0.0089468400000000 ]  - [   0.0111326000000000, -0.0230687500000000,  0.0432482600000000 ]  - [  -0.0017039000000000,  0.0021737300000000,  0.0114656000000000 ]  - [   0.0249708800000000,  0.0022382600000000,  0.0436883500000000 ]  - [  -0.0035227400000000,  0.0003974100000000,  0.0114469700000000 ]  - [   0.0151916300000000,  0.0574943700000000,  0.1220200500000000 ]  - [  -0.0020696000000000,  0.0005855500000000, -0.0087776300000000 ]  - [   0.0007823300000000, -0.0019336900000000, -0.0150736000000000 ]  - [   0.0005840300000000, -0.0023208800000000, -0.0151362400000000 ]  - [  -0.0352049900000000, -0.0378800600000000,  0.1151815100000000 ]  - [   0.0013921000000000,  0.0015012200000000, -0.0087880600000000 ]  - [   0.0008350600000000,  0.0000213400000000, -0.0002771400000000 ]  - [   0.0007558700000000,  0.0016133500000000, -0.0047261000000000 ]  - [   0.0020664400000000, -0.0006563200000000,  0.0034366000000000 ]  - [  -0.0010058500000000, -0.0004919200000000, -0.0046295500000000 ]  - [  -0.0083579200000000, -0.0004688600000000,  0.0093512700000000 ]  - [   0.0010290300000000, -0.0005904800000000, -0.0050156300000000 ]  - [  -0.0080096600000000, -0.0073419500000000, -0.0077120900000000 ]  - [   0.0013938400000000,  0.0001070300000000, -0.0041591500000000 ]  - [  -0.0147305200000000,  0.0032868400000000, -0.0004010000000000 ]  - [   0.0020990500000000,  0.0002949200000000, -0.0044575400000000 ]  - [   0.0035034400000000,  0.0060981200000000,  0.0404229100000000 ]  - [  -0.0010775100000000,  0.0005619200000000, -0.0044259000000000 ]  - [  -0.0100438500000000,  0.0100032800000000, -0.0005818500000000 ]  - [   0.0009800500000000, -0.0031519800000000, -0.0046833500000000 ]  - [  -0.0043128500000000, -0.0055383800000000,  0.0400344200000000 ]  - [  -0.0021516500000000,  0.0010820400000000, -0.0046537300000000 ]  - [   0.0032572900000000,  0.0113985100000000, -0.0079554000000000 ]  - [   0.0015341500000000, -0.0005105700000000, -0.0043808900000000 ]  - [   0.0001444300000000, -0.0002020300000000, -0.0002157100000000 ]  - [  -0.0012793400000000, -0.0009371100000000, -0.0046419100000000 ]  - [  -0.0041385500000000,  0.0070462800000000,  0.0094301900000000 ]  - [   0.0007077000000000, -0.0010823800000000, -0.0049449400000000 ]  - [   0.0022131500000000, -0.0015253800000000,  0.0036123200000000 ]  - [   0.0005027300000000,  0.0010835500000000, -0.0045583700000000 ]  - [   0.0148798900000000, -0.0176987900000000, -0.0053735500000000 ]  - [   0.0002304700000000,  0.0003099700000000,  0.0102353000000000 ]  - [   0.0220947200000000, -0.0041613900000000, -0.0051221300000000 ]  - [  -0.0007256900000000, -0.0003532300000000,  0.0102388500000000 ]  - [  -0.0050425600000000, -0.0026516600000000,  0.0090360100000000 ]  - [   0.0000653600000000,  0.0061788000000000,  0.0090167500000000 ]  - [  -0.0060818600000000,  0.0097190700000000,  0.0003634400000000 ]  - [   0.0006939000000000, -0.0002468700000000,  0.0067592400000000 ]  - [  -0.0102206000000000,  0.0004372100000000,  0.0003545600000000 ]  - [   0.0018807200000000, -0.0004813900000000,  0.0067664800000000 ]  - [   0.0014269000000000, -0.0015438700000000, -0.0210359900000000 ]  - [  -0.0009623300000000, -0.0002115600000000,  0.0076495200000000 ]- atom:    7  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0466869900000000,  0.0031775300000000,  0.0153326300000000 ]  - [   0.0001833300000000,  0.0003155500000000, -0.0013410500000000 ]  - [   0.0016814700000000, -0.0017997000000000, -0.0015753700000000 ]  - [   0.0007075700000000, -0.0000155400000000, -0.0013193000000000 ]  - [   0.0769330700000000, -0.0173412400000000,  0.0559032800000000 ]  - [  -0.0006591700000000, -0.0001062900000000, -0.0012720100000000 ]  - [  -0.1558194700000000,  0.0172252800000000, -0.1249539100000000 ]  - [  -0.0005848500000000,  0.0013930200000000,  0.0009976600000000 ]  - [  -0.0007360000000000, -0.0011863100000000,  0.0002523500000000 ]  - [  -0.0124901000000000, -0.0026268500000000, -0.0008253900000000 ]  - [  -0.0120058600000000,  0.0023287800000000, -0.0078644700000000 ]  - [   0.0015186900000000, -0.0001206200000000,  0.0007469900000000 ]  - [   0.0001583200000000,  0.0046128000000000, -0.0015543300000000 ]  - [   0.0002535300000000,  0.0000333600000000,  0.0007487400000000 ]  - [   0.0030328200000000, -0.0003630400000000,  0.0028801400000000 ]  - [   0.0005221700000000,  0.0006504200000000, -0.0001775200000000 ]  - [   0.0003816000000000, -0.0032603200000000, -0.0029811400000000 ]  - [  -0.0003228700000000, -0.0001866600000000,  0.0008554800000000 ]  - [   0.0177230100000000,  0.0171925500000000,  0.0230621400000000 ]  - [   0.0002027300000000,  0.0007653500000000,  0.0008138700000000 ]  - [  -0.0013087100000000, -0.0017894700000000,  0.0018463000000000 ]  - [  -0.0012076500000000, -0.0003509600000000,  0.0001610400000000 ]  - [  -0.0078340200000000, -0.0039026000000000, -0.0029370800000000 ]  - [   0.0007899300000000, -0.0005032800000000,  0.0009963000000000 ]  - [   0.0244070700000000, -0.0319078700000000,  0.0121056500000000 ]  - [   0.0001821000000000, -0.0002410500000000,  0.0007112600000000 ]  - [   0.0204764700000000,  0.0134950300000000,  0.0258343500000000 ]  - [  -0.0004273600000000,  0.0002525600000000,  0.0005470400000000 ]  - [   0.0000307400000000,  0.0001879000000000,  0.0001374300000000 ]  - [  -0.0012059300000000,  0.0009145600000000,  0.0012203500000000 ]  - [   0.0001169400000000,  0.0004994100000000,  0.0001842300000000 ]  - [   0.0006472700000000,  0.0029924200000000,  0.0026412100000000 ]  - [   0.0044392900000000, -0.0027908200000000, -0.0009705000000000 ]  - [  -0.0001574000000000, -0.0002788600000000,  0.0007881100000000 ]  - [   0.0005817700000000, -0.0067583400000000, -0.0019392000000000 ]  - [   0.0002365100000000, -0.0002956900000000,  0.0008909500000000 ]  - [   0.0046124800000000,  0.0152806600000000,  0.0117169800000000 ]  - [   0.0000574200000000, -0.0002687300000000, -0.0018635100000000 ]  - [  -0.0102659200000000,  0.0105337100000000, -0.0065078600000000 ]  - [  -0.0003945800000000,  0.0000707000000000, -0.0009299400000000 ]  - [   0.0001718100000000,  0.0000765300000000, -0.0012452500000000 ]  - [   0.0051823000000000, -0.0117457800000000, -0.0044236700000000 ]  - [  -0.0007579800000000,  0.0003376400000000, -0.0002550100000000 ]  - [  -0.0004151500000000,  0.0012405400000000, -0.0018425400000000 ]  - [  -0.0070999500000000, -0.0005858000000000,  0.0053722600000000 ]  - [   0.0007753600000000,  0.0001914100000000, -0.0017290600000000 ]  - [   0.0011327400000000, -0.0047350400000000,  0.0033775800000000 ]  - [  -0.0001325100000000, -0.0006068200000000, -0.0016162000000000 ]- atom:    7  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0463660500000000, -0.0020811300000000, -0.0150276100000000 ]  - [   0.0002188000000000,  0.0003932400000000,  0.0013325600000000 ]  - [  -0.0013553100000000,  0.0011655800000000,  0.0015066100000000 ]  - [  -0.0003188800000000, -0.0006233700000000,  0.0013323600000000 ]  - [  -0.0760085700000000,  0.0167894000000000, -0.0518276700000000 ]  - [  -0.0001530300000000,  0.0001118600000000,  0.0012495400000000 ]  - [   0.1526545100000000, -0.0141749400000000,  0.1199133900000000 ]  - [  -0.0008746600000000,  0.0011433700000000, -0.0009839300000000 ]  - [  -0.0007216400000000, -0.0013484900000000, -0.0001806500000000 ]  - [   0.0109708700000000,  0.0000421400000000,  0.0004678800000000 ]  - [   0.0149193700000000, -0.0023420700000000,  0.0082936500000000 ]  - [   0.0014065500000000,  0.0001152700000000, -0.0007749800000000 ]  - [   0.0004255700000000, -0.0045804800000000,  0.0014791200000000 ]  - [   0.0003253400000000,  0.0000028700000000, -0.0008178800000000 ]  - [  -0.0033722800000000,  0.0008416500000000, -0.0029751000000000 ]  - [  -0.0008403400000000, -0.0001653200000000,  0.0001361800000000 ]  - [  -0.0006586100000000,  0.0027347100000000,  0.0028745200000000 ]  - [   0.0000613300000000, -0.0003342400000000, -0.0009166500000000 ]  - [  -0.0172651300000000, -0.0157819500000000, -0.0224302400000000 ]  - [  -0.0000203700000000,  0.0004267800000000, -0.0005796700000000 ]  - [   0.0002135800000000,  0.0013573100000000, -0.0016319500000000 ]  - 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