# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/96fe6af0-7ddc-47b7-9f3e-27f36f95d588/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 BaMgO2 / P3_121 (152) / materials id 756018](https://mdr.nims.go.jp/datasets/434a5a22-f151-4279-a8e6-89f7c741b07b)

## 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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.900035100000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.950017550000000,     5.109580280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.751570080000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.346116750000000,  0.346116750000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.653883250000000,  0.166666670000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.653883250000000,  0.000000000000000,  0.833333330000000 ]    mass: 137.327000  - symbol: Mg # 4    coordinates: [  0.423045900000000,  0.423045900000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.576954100000000,  0.666666670000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.576954100000000,  0.000000000000000,  0.333333330000000 ]    mass: 24.305000  - symbol: O  # 7    coordinates: [  0.427795550000000,  0.128187640000000,  0.125834170000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.700392100000000,  0.572204450000000,  0.792500830000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.871812360000000,  0.299607900000000,  0.459167500000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.299607900000000,  0.871812360000000,  0.540832500000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.128187640000000,  0.427795550000000,  0.874165830000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.572204450000000,  0.700392100000000,  0.207499170000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.169490517098788,     0.097855395668624,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.195710791337249,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.148113696244119 ] # c*unit_cell:  lattice:  - [     5.900035100000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.950017550000000,     5.109580280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.751570080000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.346116750000000,  0.346116750000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.653883250000000,  0.166666670000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.653883250000000,  0.000000000000000,  0.833333330000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.423045900000000,  0.423045900000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.576954100000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.576954100000000,  0.000000000000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.427795550000000,  0.128187640000000,  0.125834170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.700392100000000,  0.572204450000000,  0.792500830000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.871812360000000,  0.299607900000000,  0.459167500000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.299607900000000,  0.871812360000000,  0.540832500000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.128187640000000,  0.427795550000000,  0.874165830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.572204450000000,  0.700392100000000,  0.207499170000000 ]    mass: 15.999400    reduced_to: 12supercell:  lattice:  - [    11.800070200000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.900035100000000,    10.219160560000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.503140159999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.173058375000000,  0.173058375000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.673058375000000,  0.173058375000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.173058375000000,  0.673058375000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.673058375000000,  0.673058375000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.173058375000000,  0.173058375000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.673058375000000,  0.173058375000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.173058375000000,  0.673058375000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.673058375000000,  0.673058375000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 9    coordinates: [  0.000000000000000,  0.326941625000000,  0.083333335000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.500000000000000,  0.326941625000000,  0.083333335000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.826941625000000,  0.083333335000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.826941625000000,  0.083333335000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 13    coordinates: [  0.000000000000000,  0.326941625000000,  0.583333335000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 14    coordinates: [  0.500000000000000,  0.326941625000000,  0.583333335000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 15    coordinates: [  0.000000000000000,  0.826941625000000,  0.583333335000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 16    coordinates: [  0.500000000000000,  0.826941625000000,  0.583333335000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 17    coordinates: [  0.326941625000000,  0.000000000000000,  0.416666665000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.826941625000000,  0.000000000000000,  0.416666665000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.326941625000000,  0.500000000000000,  0.416666665000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 20    coordinates: [  0.826941625000000,  0.500000000000000,  0.416666665000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 21    coordinates: [  0.326941625000000,  0.000000000000000,  0.916666665000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 22    coordinates: [  0.826941625000000,  0.000000000000000,  0.916666665000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 23    coordinates: [  0.326941625000000,  0.500000000000000,  0.916666665000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 24    coordinates: [  0.826941625000000,  0.500000000000000,  0.916666665000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Mg # 25    coordinates: [  0.211522950000000,  0.211522950000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.711522950000000,  0.211522950000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 27    coordinates: [  0.211522950000000,  0.711522950000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 28    coordinates: [  0.711522950000000,  0.711522950000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 29    coordinates: [  0.211522950000000,  0.211522950000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 30    coordinates: [  0.711522950000000,  0.211522950000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 31    coordinates: [  0.211522950000000,  0.711522950000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 32    coordinates: [  0.711522950000000,  0.711522950000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 33    coordinates: [  0.000000000000000,  0.288477050000000,  0.333333335000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.500000000000000,  0.288477050000000,  0.333333335000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 35    coordinates: [  0.000000000000000,  0.788477050000000,  0.333333335000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 36    coordinates: [  0.500000000000000,  0.788477050000000,  0.333333335000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 37    coordinates: [  0.000000000000000,  0.288477050000000,  0.833333335000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 38    coordinates: [  0.500000000000000,  0.288477050000000,  0.833333335000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 39    coordinates: [  0.000000000000000,  0.788477050000000,  0.833333335000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 40    coordinates: [  0.500000000000000,  0.788477050000000,  0.833333335000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 41    coordinates: [  0.288477050000000,  0.000000000000000,  0.166666665000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 42    coordinates: [  0.788477050000000,  0.000000000000000,  0.166666665000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 43    coordinates: [  0.288477050000000,  0.500000000000000,  0.166666665000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 44    coordinates: [  0.788477050000000,  0.500000000000000,  0.166666665000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 45    coordinates: [  0.288477050000000,  0.000000000000000,  0.666666665000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 46    coordinates: [  0.788477050000000,  0.000000000000000,  0.666666665000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 47    coordinates: [  0.288477050000000,  0.500000000000000,  0.666666665000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 48    coordinates: [  0.788477050000000,  0.500000000000000,  0.666666665000000 ]    mass: 24.305000    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.213897775000000,  0.064093820000000,  0.062917085000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.713897775000000,  0.064093820000000,  0.062917085000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.213897775000000,  0.564093820000000,  0.062917085000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.713897775000000,  0.564093820000000,  0.062917085000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.213897775000000,  0.064093820000000,  0.562917085000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.713897775000000,  0.064093820000000,  0.562917085000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.213897775000000,  0.564093820000000,  0.562917085000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.713897775000000,  0.564093820000000,  0.562917085000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.350196050000000,  0.286102225000000,  0.396250415000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.850196050000000,  0.286102225000000,  0.396250415000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.350196050000000,  0.786102225000000,  0.396250415000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.850196050000000,  0.786102225000000,  0.396250415000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.350196050000000,  0.286102225000000,  0.896250415000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.850196050000000,  0.286102225000000,  0.896250415000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.350196050000000,  0.786102225000000,  0.896250415000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.850196050000000,  0.786102225000000,  0.896250415000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.435906180000000,  0.149803950000000,  0.229583750000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.935906180000000,  0.149803950000000,  0.229583750000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.435906180000000,  0.649803950000000,  0.229583750000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.935906180000000,  0.649803950000000,  0.229583750000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.435906180000000,  0.149803950000000,  0.729583750000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.935906180000000,  0.149803950000000,  0.729583750000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.435906180000000,  0.649803950000000,  0.729583750000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.935906180000000,  0.649803950000000,  0.729583750000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.149803950000000,  0.435906180000000,  0.270416250000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.649803950000000,  0.435906180000000,  0.270416250000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.149803950000000,  0.935906180000000,  0.270416250000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.649803950000000,  0.935906180000000,  0.270416250000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.149803950000000,  0.435906180000000,  0.770416250000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.649803950000000,  0.435906180000000,  0.770416250000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.149803950000000,  0.935906180000000,  0.770416250000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.649803950000000,  0.935906180000000,  0.770416250000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.064093820000000,  0.213897775000000,  0.437082915000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.564093820000000,  0.213897775000000,  0.437082915000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.064093820000000,  0.713897775000000,  0.437082915000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.564093820000000,  0.713897775000000,  0.437082915000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.064093820000000,  0.213897775000000,  0.937082915000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.564093820000000,  0.213897775000000,  0.937082915000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.064093820000000,  0.713897775000000,  0.937082915000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.564093820000000,  0.713897775000000,  0.937082915000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.286102225000000,  0.350196050000000,  0.103749585000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.786102225000000,  0.350196050000000,  0.103749585000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.286102225000000,  0.850196050000000,  0.103749585000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.786102225000000,  0.850196050000000,  0.103749585000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.286102225000000,  0.350196050000000,  0.603749585000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.786102225000000,  0.350196050000000,  0.603749585000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.286102225000000,  0.850196050000000,  0.603749585000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.786102225000000,  0.850196050000000,  0.603749585000000 ]    mass: 15.999400    reduced_to: 89born_effective_charge:- # 1 (Ba)  - [  2.698451950000000, -0.253236190000000, -0.058497770000000 ]  - [ -0.253236190000000,  2.406039990000000,  0.033773700000000 ]  - [  0.025411840000000, -0.014671540000000,  2.553554370000000 ]- # 2 (Ba)  - [  2.698451953697583,  0.253236187883055,  0.058497767180826 ]  - [  0.253236187847344,  2.406039986302417,  0.033773704882953 ]  - [ -0.025411846352192, -0.014671528997681,  2.553554370000000 ]- # 3 (Ba)  - [  2.259834006302417,  0.000000002143728,  0.000000002819174 ]  - [  0.000000002125872,  2.844657933697583, -0.067547404882953 ]  - [  0.000000006352192,  0.029343068997681,  2.553554370000000 ]- # 4 (Mg)  - [  1.781299010000000, -0.114773840000000,  0.163627490000000 ]  - [ -0.114773840000000,  1.648769590000000, -0.094470370000000 ]  - [  0.043646780000000, -0.025199480000000,  1.809041500000000 ]- # 5 (Mg)  - [  1.781299006129891,  0.114773842242501, -0.163627485327800 ]  - [  0.114773842226316,  1.648769593870109, -0.094470378092488 ]  - [ -0.043646779841389, -0.025199480274723,  1.809041500000000 ]- # 6 (Mg)  - [  1.582504883870109, -0.000000002230362, -0.000000004672200 ]  - [ -0.000000002238455,  1.847563716129891,  0.188940748092488 ]  - [ -0.000000000158612,  0.050398960274723,  1.809041500000000 ]- # 7 (O)  - [ -1.911903930000000,  0.002069420000000,  0.158323540000000 ]  - [  0.005136100000000, -2.355376350000000, -0.013247300000000 ]  - [  0.243898610000000,  0.030787440000000, -2.181297930000000 ]- # 8 (O)  - [ -2.247628326683786,  0.188694470805380, -0.090634268331958 ]  - [  0.191761150792220, -2.019651953316215, -0.130488557652248 ]  - [ -0.095286599843451, -0.226616112215160, -2.181297930000000 ]- # 9 (O)  - [ -2.241388163316215, -0.195363910805923, -0.067689271668042 ]  - [ -0.192297230792001, -2.025892116683786,  0.143735857652248 ]  - [ -0.148612010156549,  0.195828672215160, -2.181297930000000 ]- # 10 (O)  - [ -1.911903930000000, -0.002069420000000, -0.158323540000000 ]  - [ -0.005136100000000, -2.355376350000000, -0.013247300000000 ]  - [ -0.243898610000000,  0.030787440000000, -2.181297930000000 ]- # 11 (O)  - [ -2.247628326683786, -0.188694470805380,  0.090634268331958 ]  - [ -0.191761150792220, -2.019651953316215, -0.130488557652248 ]  - [  0.095286599843451, -0.226616112215160, -2.181297930000000 ]- # 12 (O)  - [ -2.241388163316215,  0.195363910805923,  0.067689271668042 ]  - [  0.192297230792001, -2.025892116683786,  0.143735857652248 ]  - [  0.148612010156549,  0.195828672215160, -2.181297930000000 ]dielectric_constant:  - [  3.698369380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.698369380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.800807030000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0720548000000000,  0.0108765100000000,  0.0015571700000000 ]  - [   0.0066710300000000, -0.0000763700000000,  0.0001994600000000 ]  - [   0.0013596300000000, -0.0031361900000000,  0.0000192300000000 ]  - [  -0.0002722900000000,  0.0023046100000000, -0.0001692200000000 ]  - [  -0.0010217900000000,  0.0002897800000000,  0.0000710900000000 ]  - [   0.0009207500000000, -0.0000202000000000, -0.0001262900000000 ]  - [   0.0002089300000000, -0.0004322500000000,  0.0000450200000000 ]  - [  -0.0001353900000000,  0.0004615200000000, -0.0000252800000000 ]  - [   0.0048197100000000, -0.0057375200000000,  0.0073898300000000 ]  - [   0.0048255000000000,  0.0047486800000000, -0.0064962500000000 ]  - [  -0.0028509800000000, -0.0004085700000000, -0.0002158500000000 ]  - [   0.0013563300000000, -0.0000167800000000,  0.0000972600000000 ]  - [   0.0008179400000000, -0.0010526200000000, -0.0016334500000000 ]  - [   0.0008118600000000,  0.0006572800000000,  0.0019110200000000 ]  - [  -0.0009799900000000, -0.0002117900000000,  0.0000604500000000 ]  - [   0.0008410400000000,  0.0001170800000000,  0.0000247000000000 ]  - [   0.0048531300000000, -0.0047331600000000,  0.0061309100000000 ]  - [   0.0041162900000000,  0.0044416100000000, -0.0053489300000000 ]  - [  -0.0042269000000000,  0.0005133800000000, -0.0008165800000000 ]  - [   0.0010261300000000, -0.0001784400000000,  0.0003205800000000 ]  - [   0.0007494200000000, -0.0006941300000000, -0.0013258100000000 ]  - [  -0.0000889500000000,  0.0007227000000000,  0.0011945000000000 ]  - [  -0.0007269900000000,  0.0001556400000000,  0.0000620100000000 ]  - [   0.0005282800000000, -0.0002986000000000, -0.0000216700000000 ]  - [  -0.0035993000000000,  0.0020742000000000, -0.0010131400000000 ]  - [   0.0021436700000000,  0.0009131200000000,  0.0002877700000000 ]  - [   0.0010846100000000,  0.0001514600000000, -0.0001076500000000 ]  - [   0.0001699700000000,  0.0020171200000000,  0.0004054500000000 ]  - [  -0.0058688700000000,  0.0006639600000000,  0.0021522000000000 ]  - [   0.0024329600000000,  0.0010792100000000, -0.0000324600000000 ]  - [   0.0009010400000000,  0.0003535600000000,  0.0001714700000000 ]  - [   0.0005989200000000,  0.0019280400000000, -0.0002465800000000 ]  - [   0.0176040800000000, -0.0116684400000000, -0.0107919600000000 ]  - [   0.0114269400000000,  0.0039637100000000,  0.0050917600000000 ]  - [  -0.0014371400000000, -0.0026082400000000,  0.0008646200000000 ]  - [   0.0015471700000000, -0.0006333300000000, -0.0003954500000000 ]  - [   0.0007157300000000, -0.0012775700000000,  0.0004578200000000 ]  - [   0.0007512100000000, -0.0009193700000000, -0.0003015700000000 ]  - [   0.0003913700000000, -0.0013382700000000, -0.0001379500000000 ]  - [   0.0009352600000000, -0.0009825400000000,  0.0000173800000000 ]  - [   0.0097381300000000, -0.0134135100000000, -0.0088592300000000 ]  - [   0.0046933900000000,  0.0049513000000000,  0.0028290400000000 ]  - [  -0.0043856200000000, -0.0021093500000000,  0.0017416600000000 ]  - [  -0.0003596500000000, -0.0000302000000000, -0.0005383500000000 ]  - [  -0.0011692100000000, -0.0001293600000000,  0.0004182700000000 ]  - [  -0.0011571600000000,  0.0002737300000000, -0.0004106700000000 ]  - [  -0.0015338900000000,  0.0000935100000000,  0.0000361500000000 ]  - [  -0.0010423600000000, -0.0000697200000000,  0.0000385000000000 ]  - [   0.0044652900000000,  0.0021686100000000,  0.0042663900000000 ]  - [  -0.0023750300000000,  0.0000046700000000, -0.0013579200000000 ]  - [   0.0008731600000000,  0.0022490400000000, -0.0006052900000000 ]  - [  -0.0002695900000000, -0.0006918200000000,  0.0003290800000000 ]  - [   0.0016702500000000,  0.0010044300000000, -0.0016975000000000 ]  - [  -0.0013270100000000,  0.0007413200000000,  0.0010870300000000 ]  - [   0.0003737500000000,  0.0012678600000000,  0.0000021900000000 ]  - [  -0.0001028900000000, -0.0000059100000000,  0.0000734400000000 ]  - [   0.0098081200000000, -0.0001779300000000,  0.0002460600000000 ]  - [  -0.0030642900000000,  0.0003702600000000,  0.0014272600000000 ]  - [  -0.0005161100000000,  0.0009324500000000,  0.0003368300000000 ]  - [   0.0016364500000000, -0.0018760300000000,  0.0002320200000000 ]  - [   0.0011802500000000, -0.0008725900000000,  0.0009030500000000 ]  - [  -0.0004801000000000, -0.0003227100000000, -0.0007292400000000 ]  - [  -0.0000010700000000,  0.0001137300000000,  0.0000447200000000 ]  - [   0.0010661000000000, -0.0006309100000000,  0.0001324600000000 ]  - [  -0.0121158700000000,  0.0005064500000000,  0.0020646100000000 ]  - [   0.0097339500000000,  0.0010111900000000, -0.0003665500000000 ]  - [   0.0001311600000000, -0.0003722500000000,  0.0001699900000000 ]  - [  -0.0008095500000000,  0.0006799600000000,  0.0000575000000000 ]  - [  -0.0009016600000000, -0.0001924000000000, -0.0000929000000000 ]  - [  -0.0003542400000000, -0.0003831100000000,  0.0002615900000000 ]  - [  -0.0005885800000000, -0.0003010000000000,  0.0000724900000000 ]  - [  -0.0005494700000000, -0.0001406400000000,  0.0000125900000000 ]  - [   0.0002105200000000,  0.0077659000000000,  0.0009984200000000 ]  - [  -0.0020812800000000, -0.0029187700000000, -0.0000752200000000 ]  - [   0.0071368800000000, -0.0028311000000000, -0.0007817400000000 ]  - [  -0.0029167000000000, -0.0019632700000000, -0.0000303700000000 ]  - [   0.0003434000000000, -0.0002212200000000, -0.0001564300000000 ]  - [  -0.0001969100000000, -0.0009496600000000, -0.0001722200000000 ]  - [   0.0003764400000000, -0.0004334700000000,  0.0000458100000000 ]  - [  -0.0002716200000000, -0.0007915200000000, -0.0001360700000000 ]  - [   0.0037913100000000,  0.0011769500000000,  0.0058492900000000 ]  - [  -0.0022815000000000, -0.0001896900000000, -0.0015749600000000 ]  - [   0.0005380800000000,  0.0014999000000000, -0.0006022500000000 ]  - [   0.0002640300000000, -0.0002731000000000,  0.0000614100000000 ]  - [   0.0018752200000000,  0.0001346500000000, -0.0018716500000000 ]  - [  -0.0007450000000000,  0.0005460600000000,  0.0007548000000000 ]  - [   0.0003902800000000,  0.0008783200000000,  0.0000870500000000 ]  - [   0.0003994500000000,  0.0000440800000000, -0.0003112000000000 ]  - [   0.0064541600000000,  0.0008165400000000, -0.0021317600000000 ]  - [  -0.0029786500000000,  0.0004005800000000,  0.0001753800000000 ]  - [  -0.0016554200000000,  0.0025899700000000,  0.0007478800000000 ]  - [  -0.0005917400000000, -0.0028446300000000, -0.0014799300000000 ]  - [   0.0010483200000000,  0.0001411200000000, -0.0006431300000000 ]  - [  -0.0015701800000000,  0.0003871400000000, -0.0000763300000000 ]  - [  -0.0009324800000000,  0.0009244900000000, -0.0008185000000000 ]  - [  -0.0002187800000000, -0.0005470900000000,  0.0006908300000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0730145700000000, -0.0106351100000000, -0.0017676500000000 ]  - [  -0.0066065500000000,  0.0002015500000000, -0.0001992600000000 ]  - [  -0.0012975700000000,  0.0032733700000000, -0.0000198900000000 ]  - [   0.0003403600000000, -0.0021902400000000,  0.0001703300000000 ]  - [   0.0010980300000000, -0.0001643400000000, -0.0000681600000000 ]  - [  -0.0008543700000000,  0.0001432800000000,  0.0001253100000000 ]  - [  -0.0001358700000000,  0.0005566100000000, -0.0000447900000000 ]  - [   0.0002075600000000, -0.0003418200000000,  0.0000275500000000 ]  - [  -0.0047666700000000,  0.0056746900000000, -0.0074710400000000 ]  - [  -0.0047615600000000, -0.0048356100000000,  0.0064420100000000 ]  - [   0.0029392200000000,  0.0003204400000000,  0.0002330400000000 ]  - [  -0.0012948400000000, -0.0001172400000000, -0.0001038400000000 ]  - [  -0.0007475500000000,  0.0009359000000000,  0.0016402900000000 ]  - [  -0.0007531600000000, -0.0007810200000000, -0.0019207000000000 ]  - [   0.0010530700000000,  0.0000908800000000, -0.0000645700000000 ]  - [  -0.0007734400000000, -0.0002446900000000, -0.0000250400000000 ]  - [  -0.0049962600000000,  0.0047009100000000, -0.0060927900000000 ]  - [  -0.0042789000000000, -0.0044784700000000,  0.0054081200000000 ]  - [   0.0041073200000000, -0.0005511700000000,  0.0008005400000000 ]  - [  -0.0011712400000000,  0.0001854000000000, -0.0003151500000000 ]  - [  -0.0009007400000000,  0.0006962000000000,  0.0013321400000000 ]  - [  -0.0000493700000000, -0.0007305100000000, -0.0012039900000000 ]  - [   0.0005902500000000, -0.0001687500000000, -0.0000429800000000 ]  - [  -0.0006717700000000,  0.0003025100000000,  0.0000212800000000 ]  - [   0.0048964800000000,  0.0001757500000000,  0.0010996400000000 ]  - [  -0.0008485500000000,  0.0013385200000000, -0.0002939900000000 ]  - [   0.0002126300000000,  0.0020995400000000,  0.0001073400000000 ]  - [   0.0011288900000000,  0.0002212500000000, -0.0004091100000000 ]  - [   0.0071841300000000,  0.0015789500000000, -0.0022139300000000 ]  - [  -0.0011412700000000,  0.0011689300000000,  0.0000403300000000 ]  - [   0.0003958500000000,  0.0018928700000000, -0.0001705300000000 ]  - [   0.0007002500000000,  0.0003142900000000,  0.0002476600000000 ]  - [  -0.0164981500000000,  0.0096613300000000,  0.0109253200000000 ]  - [  -0.0100147300000000, -0.0060780800000000, -0.0050439000000000 ]  - [   0.0027617000000000,  0.0004472400000000, -0.0009155800000000 ]  - [  -0.0002385300000000, -0.0015585600000000,  0.0003588500000000 ]  - [   0.0006029100000000, -0.0009073200000000, -0.0004982500000000 ]  - [   0.0005542600000000, -0.0012646900000000,  0.0002626500000000 ]  - [   0.0009246300000000, -0.0008403700000000,  0.0001012700000000 ]  - [   0.0003742000000000, -0.0011988000000000, -0.0000573700000000 ]  - [  -0.0122333900000000,  0.0133027700000000,  0.0087940600000000 ]  - [  -0.0073218100000000, -0.0049596600000000, -0.0028228400000000 ]  - [   0.0018795200000000,  0.0021050200000000, -0.0017083100000000 ]  - [  -0.0021896900000000,  0.0000860100000000,  0.0005778900000000 ]  - [  -0.0013830200000000,  0.0001782600000000, -0.0003765900000000 ]  - [  -0.0013856100000000, -0.0002264100000000,  0.0004562900000000 ]  - [  -0.0010122800000000, -0.0000463200000000,  0.0000061700000000 ]  - [  -0.0015115100000000,  0.0001156100000000,  0.0000002100000000 ]  - [  -0.0042305900000000, -0.0010273700000000, -0.0041899300000000 ]  - [   0.0025422500000000,  0.0011913600000000,  0.0015317800000000 ]  - [  -0.0007405500000000, -0.0010611500000000,  0.0007691300000000 ]  - [   0.0004198900000000,  0.0018788700000000, -0.0001650000000000 ]  - [  -0.0015174700000000,  0.0001768300000000,  0.0018614900000000 ]  - [   0.0014864200000000,  0.0004460900000000, -0.0009384600000000 ]  - [  -0.0002257700000000, -0.0000792500000000,  0.0001606200000000 ]  - [   0.0002573800000000,  0.0011990800000000,  0.0000858200000000 ]  - [  -0.0086537900000000, -0.0003890400000000,  0.0001965500000000 ]  - [   0.0040258800000000, -0.0011116100000000, -0.0012764400000000 ]  - [   0.0014624600000000, -0.0016600900000000, -0.0001641500000000 ]  - [  -0.0007026400000000,  0.0011439100000000, -0.0000574600000000 ]  - [  -0.0002289000000000,  0.0001401700000000, -0.0007417000000000 ]  - [   0.0014292900000000, -0.0004127600000000,  0.0009118100000000 ]  - [   0.0009487200000000, -0.0008484000000000,  0.0001275500000000 ]  - [  -0.0001269500000000, -0.0001021100000000,  0.0000386600000000 ]  - [   0.0110462400000000, -0.0010171800000000, -0.0019047100000000 ]  - [  -0.0119191500000000, -0.0016073800000000,  0.0004159200000000 ]  - [  -0.0012700100000000, -0.0001170100000000, -0.0000303500000000 ]  - [  -0.0003346800000000, -0.0012007900000000,  0.0000819600000000 ]  - [  -0.0002302400000000, -0.0003122200000000,  0.0002282500000000 ]  - [  -0.0007882900000000, -0.0001206100000000, -0.0001249200000000 ]  - [  -0.0005490600000000, -0.0001985900000000,  0.0000624900000000 ]  - [  -0.0005859900000000, -0.0003641400000000,  0.0001217600000000 ]  - [  -0.0001434700000000, -0.0090388300000000, -0.0011343000000000 ]  - [   0.0022096500000000,  0.0016698500000000, -0.0000654500000000 ]  - [  -0.0069313100000000,  0.0013863700000000,  0.0006583700000000 ]  - [   0.0030689500000000,  0.0007421500000000, -0.0001075300000000 ]  - [  -0.0002166700000000, -0.0010185600000000,  0.0000176900000000 ]  - [   0.0003333000000000, -0.0002809800000000,  0.0000395400000000 ]  - [  -0.0002457800000000, -0.0008067300000000, -0.0001850700000000 ]  - [   0.0004061100000000, -0.0004475500000000, -0.0000018100000000 ]  - [  -0.0029343900000000, -0.0004478400000000, -0.0059782800000000 ]  - [   0.0032439700000000,  0.0009092500000000,  0.0014002400000000 ]  - [   0.0004147100000000, -0.0007810600000000,  0.0004454400000000 ]  - [   0.0006940000000000,  0.0010085900000000, -0.0002247800000000 ]  - [  -0.0009440900000000,  0.0005898100000000,  0.0017100200000000 ]  - [   0.0017069300000000,  0.0001828300000000, -0.0009092700000000 ]  - [   0.0005671400000000, -0.0001571500000000, -0.0002530400000000 ]  - [   0.0005524700000000,  0.0006853600000000,  0.0001535700000000 ]  - [  -0.0075803900000000, -0.0003200200000000,  0.0018988100000000 ]  - [   0.0018819200000000,  0.0000444700000000, -0.0003455400000000 ]  - [   0.0005557100000000, -0.0021358100000000, -0.0009185000000000 ]  - [  -0.0005204300000000,  0.0033222900000000,  0.0013223000000000 ]  - [  -0.0021621100000000,  0.0003093800000000,  0.0004782100000000 ]  - [   0.0004637100000000,  0.0000615400000000, -0.0001021000000000 ]  - [  -0.0001723900000000, -0.0004747400000000,  0.0006424100000000 ]  - [  -0.0008894000000000,  0.0010018800000000, -0.0008696300000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0014714200000000, -0.0012946800000000, -0.0660561700000000 ]  - [   0.0002416200000000,  0.0001524700000000, -0.0017229600000000 ]  - [   0.0000506700000000, -0.0001523800000000, -0.0017213000000000 ]  - [  -0.0001322700000000,  0.0001638200000000, -0.0022476900000000 ]  - [   0.0001055100000000,  0.0000211500000000,  0.0035883500000000 ]  - [  -0.0000896300000000, -0.0000630500000000,  0.0014882300000000 ]  - [   0.0000810400000000,  0.0002331900000000,  0.0014890700000000 ]  - [   0.0000102000000000,  0.0000771800000000,  0.0013125200000000 ]  - [   0.0064869600000000, -0.0028633100000000,  0.0012054600000000 ]  - [  -0.0073745500000000, -0.0028210300000000,  0.0011929800000000 ]  - [   0.0002587700000000,  0.0060071200000000,  0.0000257900000000 ]  - [  -0.0000670600000000, -0.0003687800000000, -0.0006057900000000 ]  - [  -0.0018883900000000,  0.0009876500000000,  0.0028492500000000 ]  - [   0.0016779900000000,  0.0005314100000000,  0.0028476000000000 ]  - [  -0.0000288800000000, -0.0014175900000000,  0.0014124600000000 ]  - [   0.0000108500000000, -0.0000221200000000,  0.0008997600000000 ]  - [   0.0055988600000000, -0.0042195500000000,  0.0011712800000000 ]  - [  -0.0052343900000000, -0.0032395000000000, -0.0000027300000000 ]  - [  -0.0013919800000000,  0.0078383600000000,  0.0011832400000000 ]  - [   0.0001468500000000,  0.0002423900000000, -0.0006082600000000 ]  - [  -0.0019267300000000,  0.0011322100000000,  0.0028435700000000 ]  - [   0.0010602700000000,  0.0007217600000000,  0.0014184200000000 ]  - [   0.0002372500000000, -0.0017057600000000,  0.0028468800000000 ]  - [  -0.0001167100000000,  0.0000019600000000,  0.0009057500000000 ]  - [  -0.0008202200000000, -0.0019527400000000,  0.0178317300000000 ]  - [   0.0004200200000000,  0.0012220700000000,  0.0000551800000000 ]  - [   0.0006083100000000,  0.0010733100000000,  0.0002536000000000 ]  - [   0.0007096600000000,  0.0011239500000000,  0.0004653800000000 ]  - [   0.0026014300000000,  0.0039868700000000,  0.0181075300000000 ]  - [   0.0006752600000000,  0.0011866400000000,  0.0002508200000000 ]  - 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