# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68836e6c-688d-4003-91ef-924e315aafa7/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 Cs4Sb2O5 / Cm (8) / materials id 553374](https://mdr.nims.go.jp/datasets/25fe5e07-97ea-4f0a-ac93-29daba0df722)

## 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: "Cm"  number: 8  Hall_symbol: "C -2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.280200020000000,    -3.455791560000000,    -0.072140965000000 ] # a  - [     5.280200020000000,     3.455791560000000,    -0.072140965000000 ] # b  - [    -1.195159170000000,     0.000000000000000,     8.047383020000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.794287550000000,  0.361060810000000,  0.783037430000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.160504940000000,  0.590764500000000,  0.191277650000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.590764500000000,  0.160504940000000,  0.191277650000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.361060810000000,  0.794287550000000,  0.783037430000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.544986310000000,  0.544986310000000,  0.452610330000000 ]    mass: 15.999400  - symbol: Cs # 6    coordinates: [  0.006901270000000,  0.006901270000000,  0.011000100000000 ]    mass: 132.905452  - symbol: Cs # 7    coordinates: [  0.996288540000000,  0.996288540000000,  0.500642470000000 ]    mass: 132.905452  - symbol: Cs # 8    coordinates: [  0.662346000000000,  0.662346000000000,  0.145986700000000 ]    mass: 132.905452  - symbol: Cs # 9    coordinates: [  0.329191700000000,  0.329191700000000,  0.850908610000000 ]    mass: 132.905452  - symbol: Sb # 10    coordinates: [  0.650944640000000,  0.650944640000000,  0.681367100000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.359643720000000,  0.359643720000000,  0.337574370000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.094885915122474,    -0.144684652219013,     0.014092006218745 ] # a*  - [     0.094885915122474,     0.144684652219013,     0.014092006218745 ] # b*  - [     0.001701214286640,     0.000000000000000,     0.124516655832645 ] # c*unit_cell:  lattice:  - [    10.560400039999999,     0.000000000000000,    -0.144281930000000 ] # a  - [     0.000000000000000,     6.911583120000000,     0.000000000000000 ] # b  - [    -1.195159170000000,     0.000000000000000,     8.047383020000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.077674180000000,  0.283386630000000,  0.783037430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.875634720000000,  0.715129780000000,  0.191277650000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.875634720000000,  0.284870220000000,  0.191277650000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.077674180000000,  0.716613370000000,  0.783037430000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.044986310000000,  0.500000000000000,  0.452610330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.577674180000000,  0.783386630000000,  0.783037430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.375634720000000,  0.215129780000000,  0.191277650000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 8    coordinates: [  0.375634720000000,  0.784870220000000,  0.191277650000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 9    coordinates: [  0.577674180000000,  0.216613370000000,  0.783037430000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 10    coordinates: [  0.544986310000000,  0.000000000000000,  0.452610330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: Cs # 11    coordinates: [  0.506901270000000,  0.500000000000000,  0.011000100000000 ]    mass: 132.905452    reduced_to: 11  - symbol: Cs # 12    coordinates: [  0.496288540000000,  0.500000000000000,  0.500642470000000 ]    mass: 132.905452    reduced_to: 12  - symbol: Cs # 13    coordinates: [  0.162346000000000,  0.500000000000000,  0.145986700000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 14    coordinates: [  0.829191700000000,  0.500000000000000,  0.850908610000000 ]    mass: 132.905452    reduced_to: 14  - symbol: Cs # 15    coordinates: [  0.006901270000000,  0.000000000000000,  0.011000100000000 ]    mass: 132.905452    reduced_to: 11  - symbol: Cs # 16    coordinates: [  0.996288540000000,  0.000000000000000,  0.500642470000000 ]    mass: 132.905452    reduced_to: 12  - symbol: Cs # 17    coordinates: [  0.662346000000000,  0.000000000000000,  0.145986700000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 18    coordinates: [  0.329191700000000,  0.000000000000000,  0.850908610000000 ]    mass: 132.905452    reduced_to: 14  - symbol: Sb # 19    coordinates: [  0.150944640000000,  0.500000000000000,  0.681367100000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.859643720000000,  0.500000000000000,  0.337574370000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.650944640000000,  0.000000000000000,  0.681367100000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 22    coordinates: [  0.359643720000000,  0.000000000000000,  0.337574370000000 ]    mass: 121.760000    reduced_to: 20supercell:  lattice:  - [    10.560400039999999,     0.000000000000000,    -0.144281930000000 ] # a  - [     0.000000000000000,    13.823166240000001,     0.000000000000000 ] # b  - [    -2.390318340000000,     0.000000000000000,    16.094766040000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.077674180000000,  0.141693315000000,  0.391518715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.077674180000000,  0.641693315000000,  0.391518715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.077674180000000,  0.141693315000000,  0.891518715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.077674180000000,  0.641693315000000,  0.891518715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.875634720000000,  0.357564890000000,  0.095638825000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.875634720000000,  0.857564890000000,  0.095638825000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.875634720000000,  0.357564890000000,  0.595638825000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.875634720000000,  0.857564890000000,  0.595638825000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.875634720000000,  0.142435110000000,  0.095638825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.875634720000000,  0.642435110000000,  0.095638825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.875634720000000,  0.142435110000000,  0.595638825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.875634720000000,  0.642435110000000,  0.595638825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.077674180000000,  0.358306685000000,  0.391518715000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.077674180000000,  0.858306685000000,  0.391518715000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.077674180000000,  0.358306685000000,  0.891518715000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.077674180000000,  0.858306685000000,  0.891518715000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.044986310000000,  0.250000000000000,  0.226305165000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.044986310000000,  0.750000000000000,  0.226305165000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.044986310000000,  0.250000000000000,  0.726305165000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.044986310000000,  0.750000000000000,  0.726305165000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.577674180000000,  0.391693315000000,  0.391518715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.577674180000000,  0.891693315000000,  0.391518715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.577674180000000,  0.391693315000000,  0.891518715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.577674180000000,  0.891693315000000,  0.891518715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.375634720000000,  0.107564890000000,  0.095638825000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.375634720000000,  0.607564890000000,  0.095638825000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 27    coordinates: [  0.375634720000000,  0.107564890000000,  0.595638825000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 28    coordinates: [  0.375634720000000,  0.607564890000000,  0.595638825000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 29    coordinates: [  0.375634720000000,  0.392435110000000,  0.095638825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 30    coordinates: [  0.375634720000000,  0.892435110000000,  0.095638825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 31    coordinates: [  0.375634720000000,  0.392435110000000,  0.595638825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 32    coordinates: [  0.375634720000000,  0.892435110000000,  0.595638825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 33    coordinates: [  0.577674180000000,  0.108306685000000,  0.391518715000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 34    coordinates: [  0.577674180000000,  0.608306685000000,  0.391518715000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 35    coordinates: [  0.577674180000000,  0.108306685000000,  0.891518715000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 36    coordinates: [  0.577674180000000,  0.608306685000000,  0.891518715000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 37    coordinates: [  0.544986310000000,  0.000000000000000,  0.226305165000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 38    coordinates: [  0.544986310000000,  0.500000000000000,  0.226305165000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 39    coordinates: [  0.544986310000000,  0.000000000000000,  0.726305165000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 40    coordinates: [  0.544986310000000,  0.500000000000000,  0.726305165000000 ]    mass: 15.999400    reduced_to: 17  - symbol: Cs # 41    coordinates: [  0.506901270000000,  0.250000000000000,  0.005500050000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 42    coordinates: [  0.506901270000000,  0.750000000000000,  0.005500050000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 43    coordinates: [  0.506901270000000,  0.250000000000000,  0.505500050000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 44    coordinates: [  0.506901270000000,  0.750000000000000,  0.505500050000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 45    coordinates: [  0.496288540000000,  0.250000000000000,  0.250321235000000 ]    mass: 132.905452    reduced_to: 45  - symbol: Cs # 46    coordinates: [  0.496288540000000,  0.750000000000000,  0.250321235000000 ]    mass: 132.905452    reduced_to: 45  - symbol: Cs # 47    coordinates: [  0.496288540000000,  0.250000000000000,  0.750321235000000 ]    mass: 132.905452    reduced_to: 45  - symbol: Cs # 48    coordinates: [  0.496288540000000,  0.750000000000000,  0.750321235000000 ]    mass: 132.905452    reduced_to: 45  - symbol: Cs # 49    coordinates: [  0.162346000000000,  0.250000000000000,  0.072993350000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 50    coordinates: [  0.162346000000000,  0.750000000000000,  0.072993350000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 51    coordinates: [  0.162346000000000,  0.250000000000000,  0.572993350000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 52    coordinates: [  0.162346000000000,  0.750000000000000,  0.572993350000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 53    coordinates: [  0.829191700000000,  0.250000000000000,  0.425454305000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 54    coordinates: [  0.829191700000000,  0.750000000000000,  0.425454305000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 55    coordinates: [  0.829191700000000,  0.250000000000000,  0.925454305000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 56    coordinates: [  0.829191700000000,  0.750000000000000,  0.925454305000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 57    coordinates: [  0.006901270000000,  0.000000000000000,  0.005500050000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 58    coordinates: [  0.006901270000000,  0.500000000000000,  0.005500050000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 59    coordinates: [  0.006901270000000,  0.000000000000000,  0.505500050000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 60    coordinates: [  0.006901270000000,  0.500000000000000,  0.505500050000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 61    coordinates: [  0.996288540000000,  0.000000000000000,  0.250321235000000 ]    mass: 132.905452    reduced_to: 45  - symbol: Cs # 62    coordinates: [  0.996288540000000,  0.500000000000000,  0.250321235000000 ]    mass: 132.905452    reduced_to: 45  - symbol: Cs # 63    coordinates: [  0.996288540000000,  0.000000000000000,  0.750321235000000 ]    mass: 132.905452    reduced_to: 45  - symbol: Cs # 64    coordinates: [  0.996288540000000,  0.500000000000000,  0.750321235000000 ]    mass: 132.905452    reduced_to: 45  - symbol: Cs # 65    coordinates: [  0.662346000000000,  0.000000000000000,  0.072993350000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 66    coordinates: [  0.662346000000000,  0.500000000000000,  0.072993350000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 67    coordinates: [  0.662346000000000,  0.000000000000000,  0.572993350000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 68    coordinates: [  0.662346000000000,  0.500000000000000,  0.572993350000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 69    coordinates: [  0.329191700000000,  0.000000000000000,  0.425454305000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 70    coordinates: [  0.329191700000000,  0.500000000000000,  0.425454305000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 71    coordinates: [  0.329191700000000,  0.000000000000000,  0.925454305000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 72    coordinates: [  0.329191700000000,  0.500000000000000,  0.925454305000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Sb # 73    coordinates: [  0.150944640000000,  0.250000000000000,  0.340683550000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.150944640000000,  0.750000000000000,  0.340683550000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 75    coordinates: [  0.150944640000000,  0.250000000000000,  0.840683550000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 76    coordinates: [  0.150944640000000,  0.750000000000000,  0.840683550000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 77    coordinates: [  0.859643720000000,  0.250000000000000,  0.168787185000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 78    coordinates: [  0.859643720000000,  0.750000000000000,  0.168787185000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 79    coordinates: [  0.859643720000000,  0.250000000000000,  0.668787185000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 80    coordinates: [  0.859643720000000,  0.750000000000000,  0.668787185000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 81    coordinates: [  0.650944640000000,  0.000000000000000,  0.340683550000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 82    coordinates: [  0.650944640000000,  0.500000000000000,  0.340683550000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 83    coordinates: [  0.650944640000000,  0.000000000000000,  0.840683550000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 84    coordinates: [  0.650944640000000,  0.500000000000000,  0.840683550000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 85    coordinates: [  0.359643720000000,  0.000000000000000,  0.168787185000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 86    coordinates: [  0.359643720000000,  0.500000000000000,  0.168787185000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 87    coordinates: [  0.359643720000000,  0.000000000000000,  0.668787185000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 88    coordinates: [  0.359643720000000,  0.500000000000000,  0.668787185000000 ]    mass: 121.760000    reduced_to: 77born_effective_charge:- # 1 (O)  - [ -1.512585360000000, -0.121125270000000,  0.114460150000000 ]  - [ -0.649210050000000, -2.335694810000000,  0.486591960000000 ]  - [  0.467452520000000,  0.554371070000000, -1.707471180000000 ]- # 2 (O)  - [ -1.321614610000000,  0.138254410000000,  0.004604490000000 ]  - [ -0.273778730000000, -2.285037810000000,  0.739541590000000 ]  - [  0.242370010000000,  0.632957240000000, -1.963405560000000 ]- # 3 (O)  - [ -1.321614610000000, -0.138254410000000,  0.004604490000000 ]  - [  0.273778730000000, -2.285037810000000, -0.739541590000000 ]  - [  0.242370010000000, -0.632957240000000, -1.963405560000000 ]- # 4 (O)  - [ -1.512585360000000,  0.121125270000000,  0.114460150000000 ]  - [  0.649210050000000, -2.335694810000000, -0.486591960000000 ]  - [  0.467452520000000, -0.554371070000000, -1.707471180000000 ]- # 5 (O)  - [ -2.289012450000000, -0.000000000000000, -0.843154910000000 ]  - [  0.000000000000000, -0.903749080000000,  0.000000000000000 ]  - [ -1.783078780000000, -0.000000000000000, -2.761157480000000 ]- # 6 (Cs)  - [  1.259464560000000, -0.000000000000000, -0.281883610000000 ]  - [  0.000000000000000,  1.789710990000000,  0.000000000000000 ]  - [ -0.450328940000000, -0.000000000000000,  1.538926430000000 ]- # 7 (Cs)  - [  0.969112100000000, -0.000000000000000,  0.106833350000000 ]  - [  0.000000000000000,  1.657062080000000, -0.000000000000000 ]  - [  0.156189360000000,  0.000000000000000,  1.263676170000000 ]- # 8 (Cs)  - [  1.449070720000000,  0.000000000000000, -0.008977880000000 ]  - [ -0.000000000000000,  1.201027060000000,  0.000000000000000 ]  - [ -0.004553060000000,  0.000000000000000,  1.359435580000000 ]- # 9 (Cs)  - [  1.440457730000000,  0.000000000000000,  0.043701750000000 ]  - [ -0.000000000000000,  1.124869400000000, -0.000000000000000 ]  - [ -0.034511430000000, -0.000000000000000,  1.386815050000000 ]- # 10 (Sb)  - [  1.246465690000000, -0.000000000000000,  0.352703750000000 ]  - [  0.000000000000000,  2.210566480000000, -0.000000000000000 ]  - [  0.012286790000000,  0.000000000000000,  2.493367580000000 ]- # 11 (Sb)  - [  1.592841590000000, -0.000000000000000,  0.392648270000000 ]  - [  0.000000000000000,  2.161978300000000, -0.000000000000000 ]  - [  0.684351010000000,  0.000000000000000,  2.060690170000000 ]dielectric_constant:  - [  3.342747880000000,  0.000000000000000,  0.090517360000000 ]  - [  0.000000000000000,  3.426793810000000,  0.000000000000000 ]  - [  0.090519580000000,  0.000000000000000,  3.528888070000000 ]displacements:- atom:    1  displacement:    [   0.0099990668051040,  0.0000000000000000, -0.0001366126899904 ]  forces:  - [  -0.0647790700000000, -0.0742977800000000,  0.0434338800000000 ]  - [   0.0003974500000000,  0.0010472600000000,  0.0001034100000000 ]  - [   0.0003917000000000,  0.0002457700000000, -0.0002002300000000 ]  - [   0.0004070200000000,  0.0004584800000000, -0.0000818900000000 ]  - [  -0.0007873600000000,  0.0003584200000000, -0.0003457600000000 ]  - [  -0.0000625100000000,  0.0004946500000000,  0.0004286900000000 ]  - [  -0.0005673700000000, -0.0007566100000000, -0.0009452100000000 ]  - [   0.0006193700000000,  0.0012759600000000, -0.0008565500000000 ]  - [  -0.0006172300000000, -0.0012355300000000, -0.0005288500000000 ]  - [  -0.0004958800000000,  0.0004613500000000,  0.0001767000000000 ]  - [   0.0005145300000000, -0.0006195100000000, -0.0019622100000000 ]  - [  -0.0005432000000000,  0.0004439500000000,  0.0003003200000000 ]  - [  -0.0125240800000000, -0.0009525800000000,  0.0068724100000000 ]  - [  -0.0009221400000000,  0.0009274700000000,  0.0005891600000000 ]  - [   0.0004494500000000, -0.0004350900000000, -0.0002359000000000 ]  - [   0.0003530800000000, -0.0002814700000000, -0.0000505600000000 ]  - [  -0.0089990500000000, -0.0041151800000000, -0.0035151100000000 ]  - [   0.0024807500000000,  0.0004630000000000,  0.0001590600000000 ]  - [   0.0016620100000000, -0.0000697000000000, -0.0004849100000000 ]  - [   0.0022044200000000,  0.0000688600000000, -0.0002518200000000 ]  - [   0.0021207700000000, -0.0004735800000000,  0.0009764000000000 ]  - [   0.0021373900000000,  0.0006732700000000, -0.0004206100000000 ]  - [   0.0004839600000000,  0.0004030900000000, -0.0000518100000000 ]  - [   0.0004863500000000,  0.0003604100000000,  0.0000486900000000 ]  - [  -0.0002598000000000, -0.0004658600000000,  0.0000251800000000 ]  - [  -0.0001325200000000,  0.0004613000000000, -0.0003611700000000 ]  - [  -0.0003796400000000, -0.0002007700000000,  0.0011682700000000 ]  - [  -0.0004005600000000,  0.0001917700000000,  0.0003160100000000 ]  - [  -0.0002158000000000,  0.0001970700000000, -0.0002333300000000 ]  - [  -0.0002065800000000, -0.0001477500000000, -0.0000654900000000 ]  - [  -0.0004695800000000, -0.0001086100000000,  0.0004816100000000 ]  - [  -0.0005723600000000, -0.0002461100000000,  0.0006627700000000 ]  - [   0.0024689000000000, -0.0003558300000000,  0.0003261300000000 ]  - [   0.0006211000000000, -0.0002304000000000,  0.0001964600000000 ]  - [   0.0004881400000000, -0.0004666700000000, -0.0000253800000000 ]  - [   0.0004794600000000, -0.0003002000000000,  0.0000111800000000 ]  - [   0.0037998600000000, -0.0001534500000000,  0.0009870700000000 ]  - [   0.0030988700000000,  0.0001190400000000,  0.0005458700000000 ]  - [   0.0026651800000000, -0.0000406900000000,  0.0001008000000000 ]  - [   0.0026110200000000,  0.0000137000000000,  0.0000375300000000 ]  - [   0.0012687100000000,  0.0000770400000000,  0.0007151500000000 ]  - [   0.0012692700000000, -0.0000799100000000,  0.0005284200000000 ]  - [   0.0000383700000000, -0.0001141800000000, -0.0000196300000000 ]  - [   0.0011506500000000,  0.0000600200000000,  0.0003665100000000 ]  - [  -0.0031195200000000,  0.0002646700000000,  0.0004035500000000 ]  - [  -0.0020213300000000, -0.0001305800000000,  0.0004234700000000 ]  - [  -0.0019480900000000,  0.0000054500000000,  0.0005295100000000 ]  - [  -0.0019371900000000, -0.0000175900000000,  0.0005308000000000 ]  - [   0.0000195600000000,  0.0001341400000000, -0.0004788000000000 ]  - [   0.0001916200000000, -0.0001199400000000, -0.0013617100000000 ]  - [   0.0017669600000000,  0.0007026000000000, -0.0012593500000000 ]  - [   0.0003607100000000, -0.0003359200000000, -0.0013229900000000 ]  - [  -0.0001857600000000,  0.0008626200000000,  0.0018710300000000 ]  - [  -0.0004647900000000, -0.0004244600000000,  0.0013549200000000 ]  - [  -0.0003567500000000,  0.0000231800000000,  0.0017495800000000 ]  - [  -0.0003597300000000, -0.0000380800000000,  0.0015146500000000 ]  - [   0.0013554900000000,  0.0002013000000000,  0.0003838800000000 ]  - [   0.0012828200000000, -0.0001649300000000,  0.0006569500000000 ]  - [   0.0021056400000000,  0.0001971500000000, -0.0003572700000000 ]  - [   0.0019443400000000, -0.0000988800000000, -0.0000288500000000 ]  - [  -0.0010336100000000, -0.0005019700000000, -0.0002813800000000 ]  - [  -0.0013988000000000, -0.0008558400000000,  0.0008188500000000 ]  - [  -0.0018695100000000, -0.0000428300000000,  0.0010239600000000 ]  - [  -0.0018282500000000,  0.0000551600000000,  0.0006366500000000 ]  - [  -0.0000719200000000,  0.0001703700000000, -0.0014871900000000 ]  - [   0.0000018200000000, -0.0001491200000000, -0.0012705500000000 ]  - [  -0.0007382500000000, -0.0001323500000000, -0.0013093600000000 ]  - [  -0.0002283700000000,  0.0001533700000000, -0.0014015800000000 ]  - [   0.0005102200000000,  0.0002201600000000,  0.0011819400000000 ]  - [  -0.0007803200000000, -0.0009953900000000,  0.0007811000000000 ]  - [  -0.0002910400000000,  0.0000283500000000,  0.0015845300000000 ]  - [  -0.0002970700000000, -0.0000268100000000,  0.0016492600000000 ]  - [   0.0786045900000000,  0.0788551900000000, -0.0439891500000000 ]  - [  -0.0029317100000000, -0.0008393300000000,  0.0006888900000000 ]  - [  -0.0031656300000000,  0.0000733700000000,  0.0012575300000000 ]  - [  -0.0031107200000000, -0.0000721600000000,  0.0009854600000000 ]  - [   0.0034051000000000,  0.0004525000000000, -0.0017569100000000 ]  - [   0.0014391700000000, -0.0006031600000000, -0.0023401000000000 ]  - [   0.0018377500000000,  0.0005455900000000, -0.0010882400000000 ]  - [   0.0017117500000000, -0.0005454500000000, -0.0019744000000000 ]  - [  -0.0050444900000000, -0.0000556500000000,  0.0006280200000000 ]  - [  -0.0032158100000000,  0.0003080500000000,  0.0000996000000000 ]  - [  -0.0032949000000000,  0.0000438600000000,  0.0008059300000000 ]  - [  -0.0032990300000000, -0.0000445100000000,  0.0008289400000000 ]  - [   0.0008161400000000,  0.0002816500000000, -0.0025087800000000 ]  - [   0.0008652800000000, -0.0002797700000000, -0.0020492600000000 ]  - [   0.0015988700000000,  0.0002914200000000, -0.0026888200000000 ]  - [   0.0014417500000000, -0.0000498500000000, -0.0023555600000000 ]- atom:    1  displacement:    [  -0.0099990668051040,  0.0000000000000000,  0.0001366126899904 ]  forces:  - [   0.0653442800000000,  0.0730173700000000, -0.0422394800000000 ]  - [   0.0004016000000000, -0.0004078400000000,  0.0001046100000000 ]  - [   0.0004094700000000,  0.0004017900000000,  0.0004079300000000 ]  - [   0.0003914700000000,  0.0001820500000000,  0.0002938200000000 ]  - [   0.0000375600000000, -0.0003415100000000,  0.0005332000000000 ]  - [  -0.0006950000000000, -0.0004764800000000, -0.0002384100000000 ]  - [  -0.0001857900000000,  0.0007795800000000,  0.0011401600000000 ]  - [  -0.0013786700000000, -0.0012601200000000,  0.0010397200000000 ]  - [  -0.0001387300000000,  0.0012166900000000,  0.0007147000000000 ]  - [  -0.0002622000000000, -0.0004768300000000,  0.0000091700000000 ]  - [  -0.0012698800000000,  0.0006034300000000,  0.0021566000000000 ]  - [  -0.0002125600000000, -0.0004677000000000, -0.0001230400000000 ]  - [   0.0133010300000000,  0.0002371200000000, -0.0066122300000000 ]  - [   0.0017212900000000, -0.0015657200000000, -0.0003832700000000 ]  - [   0.0003508900000000, -0.0002100200000000,  0.0004464000000000 ]  - [   0.0004478700000000, -0.0003653000000000,  0.0002600300000000 ]  - [   0.0140613800000000,  0.0040624400000000,  0.0036885200000000 ]  - [   0.0025672500000000, -0.0004627600000000, -0.0000335600000000 ]  - [   0.0033940900000000,  0.0000702300000000,  0.0006178300000000 ]  - [   0.0028500800000000, -0.0000694000000000,  0.0003771800000000 ]  - [  -0.0013561700000000,  0.0010861200000000, -0.0007362600000000 ]  - [  -0.0013345900000000, -0.0000240000000000,  0.0006256300000000 ]  - [   0.0003144300000000,  0.0002380100000000,  0.0002631000000000 ]  - [   0.0003130900000000,  0.0002829100000000,  0.0001586800000000 ]  - [  -0.0004995000000000,  0.0004827600000000,  0.0001577600000000 ]  - [  -0.0006251900000000, -0.0004448400000000,  0.0005445700000000 ]  - [  -0.0003574100000000,  0.0002718800000000, -0.0010231900000000 ]  - [  -0.0003596900000000, -0.0001771500000000, -0.0001289700000000 ]  - [  -0.0005426300000000, -0.0002118100000000,  0.0004155000000000 ]  - [  -0.0005518900000000,  0.0001322900000000,  0.0002491400000000 ]  - [  -0.0002652100000000,  0.0000366500000000, -0.0003400500000000 ]  - [  -0.0001873500000000,  0.0002313000000000, -0.0004745600000000 ]  - [  -0.0017048500000000, -0.0002450200000000, -0.0000789700000000 ]  - [   0.0001810600000000, -0.0004181200000000,  0.0000105400000000 ]  - [   0.0003114300000000, -0.0001751000000000,  0.0002367500000000 ]  - [   0.0003212300000000, -0.0003452500000000,  0.0001963200000000 ]  - [   0.0012398600000000,  0.0001538000000000, -0.0008578900000000 ]  - [   0.0019467800000000, -0.0001192600000000, -0.0004121100000000 ]  - [   0.0023807300000000,  0.0000391200000000,  0.0000278100000000 ]  - [   0.0024337000000000, -0.0000116200000000,  0.0000914200000000 ]  - [   0.0013918400000000, -0.0000772400000000,  0.0001660500000000 ]  - [   0.0013919500000000,  0.0000802900000000,  0.0003532900000000 ]  - [   0.0026407400000000,  0.0001136800000000,  0.0008717900000000 ]  - [   0.0015103800000000, -0.0000570100000000,  0.0005118500000000 ]  - [  -0.0006954700000000, -0.0002627100000000,  0.0006215400000000 ]  - [  -0.0017989900000000,  0.0001317900000000,  0.0006103200000000 ]  - [  -0.0018718400000000, -0.0000057200000000,  0.0005156400000000 ]  - [  -0.0018824400000000,  0.0000183900000000,  0.0005057300000000 ]  - [   0.0000651000000000, -0.0001332600000000, -0.0022686800000000 ]  - [  -0.0001104300000000,  0.0001204200000000, -0.0013831900000000 ]  - [  -0.0017037800000000, -0.0007041100000000, -0.0014679600000000 ]  - [  -0.0002818600000000,  0.0003383200000000, -0.0014227600000000 ]  - [  -0.0005838700000000, -0.0007986700000000,  0.0011039100000000 ]  - [  -0.0001907600000000,  0.0004266600000000,  0.0016023700000000 ]  - [  -0.0002979900000000, -0.0000231600000000,  0.0012044600000000 ]  - [  -0.0002939300000000,  0.0000387200000000,  0.0014412800000000 ]  - [   0.0013066900000000, -0.0002028000000000,  0.0004949500000000 ]  - [   0.0013784200000000,  0.0001654200000000,  0.0002235500000000 ]  - [   0.0005403400000000, -0.0002409800000000,  0.0012829500000000 ]  - [   0.0007079400000000,  0.0001053700000000,  0.0009176400000000 ]  - [  -0.0027868300000000,  0.0004969300000000,  0.0013124000000000 ]  - [  -0.0024213500000000,  0.0008596300000000,  0.0002094000000000 ]  - [  -0.0019515300000000,  0.0000421400000000,  0.0000081600000000 ]  - [  -0.0019926200000000, -0.0000552700000000,  0.0003968600000000 ]  - [   0.0001496000000000, -0.0001713200000000, -0.0012571000000000 ]  - [   0.0000767500000000,  0.0001493500000000, -0.0014731700000000 ]  - [   0.0008265100000000,  0.0001253200000000, -0.0014329300000000 ]  - [   0.0003153800000000, -0.0001474000000000, -0.0013398200000000 ]  - [  -0.0011069400000000, -0.0002848300000000,  0.0017838800000000 ]  - [   0.0001277800000000,  0.0010064700000000,  0.0021693200000000 ]  - [  -0.0003638300000000, -0.0000288500000000,  0.0013719700000000 ]  - [  -0.0003575500000000,  0.0000267400000000,  0.0013078200000000 ]  - [  -0.0846730400000000, -0.0767749100000000,  0.0442822700000000 ]  - [  -0.0034726800000000,  0.0008385800000000,  0.0007750700000000 ]  - [  -0.0032473600000000, -0.0000750100000000,  0.0002027600000000 ]  - [  -0.0032979700000000,  0.0000764900000000,  0.0004817100000000 ]  - [  -0.0004406300000000, -0.0004629800000000, -0.0027585300000000 ]  - [   0.0015723700000000,  0.0006011000000000, -0.0021643600000000 ]  - [   0.0011745200000000, -0.0005483200000000, -0.0034217400000000 ]  - [   0.0012921600000000,  0.0005488900000000, -0.0025264200000000 ]  - [  -0.0013573800000000,  0.0000413500000000,  0.0008317000000000 ]  - [  -0.0031979100000000, -0.0003039800000000,  0.0013608000000000 ]  - [  -0.0031145300000000, -0.0000450400000000,  0.0006604500000000 ]  - [  -0.0031101200000000,  0.0000478600000000,  0.0006363200000000 ]  - [   0.0022040900000000, -0.0002819100000000, -0.0019928000000000 ]  - [   0.0021520500000000,  0.0002763300000000, -0.0024511400000000 ]  - [   0.0014138000000000, -0.0003094900000000, -0.0018063000000000 ]  - [   0.0015719900000000,  0.0000690400000000, -0.0021364000000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0742269600000000, -0.1512410400000000,  0.0692493700000000 ]  - [   0.0011188800000000,  0.0032608300000000, -0.0003553900000000 ]  - [   0.0003179000000000, -0.0002175300000000, -0.0001220900000000 ]  - [   0.0005321900000000,  0.0008533400000000, -0.0001465700000000 ]  - [  -0.0007670700000000,  0.0010122800000000, -0.0014893000000000 ]  - [   0.0002878700000000,  0.0013671600000000,  0.0010634000000000 ]  - [  -0.0008670900000000, -0.0005916800000000,  0.0011077700000000 ]  - [   0.0011605700000000,  0.0024055900000000, -0.0016855600000000 ]  - [  -0.0000599300000000, -0.0030960300000000, -0.0012193800000000 ]  - [  -0.0006880100000000,  0.0014457000000000,  0.0003677700000000 ]  - [   0.0004621900000000, -0.0022684800000000, -0.0007751300000000 ]  - [  -0.0007622000000000,  0.0013951300000000,  0.0006919200000000 ]  - [   0.0010537400000000,  0.0162385200000000,  0.0016854900000000 ]  - [  -0.0008316300000000,  0.0042416300000000,  0.0010849500000000 ]  - [   0.0005063900000000, -0.0003927200000000, -0.0002484600000000 ]  - [   0.0003528800000000, -0.0002489500000000, -0.0000067200000000 ]  - [  -0.0050912600000000, -0.0020236100000000, -0.0104511900000000 ]  - [   0.0029284500000000,  0.0011279000000000,  0.0007675800000000 ]  - [   0.0020418500000000, -0.0001990600000000,  0.0002083600000000 ]  - [   0.0021114300000000,  0.0001943600000000, -0.0004713200000000 ]  - [   0.0007484500000000,  0.0008646300000000,  0.0002309200000000 ]  - [  -0.0003501400000000,  0.0008694000000000,  0.0005027400000000 ]  - [   0.0004322500000000,  0.0004123200000000, -0.0001377300000000 ]  - [   0.0004782300000000,  0.0004125400000000, -0.0000235300000000 ]  - [  -0.0005424500000000, -0.0012991100000000,  0.0006574400000000 ]  - [  -0.0001440300000000,  0.0009099100000000, -0.0005185300000000 ]  - [  -0.0006514200000000, -0.0011947300000000, -0.0009127900000000 ]  - [  -0.0003746100000000,  0.0008777700000000,  0.0002696900000000 ]  - [  -0.0001854500000000,  0.0002095900000000, -0.0002565700000000 ]  - [  -0.0005407000000000,  0.0001771400000000,  0.0004460800000000 ]  - [  -0.0001283500000000,  0.0003087500000000,  0.0009305500000000 ]  - [  -0.0005979200000000,  0.0002549400000000, -0.0011571300000000 ]  - [   0.0004777100000000, -0.0025433700000000,  0.0000745100000000 ]  - [   0.0003095000000000,  0.0009421500000000,  0.0004534800000000 ]  - [   0.0005382200000000, -0.0008790900000000, -0.0002001100000000 ]  - [   0.0003743000000000,  0.0000503900000000,  0.0000399200000000 ]  - [   0.0033459600000000, -0.0003432700000000,  0.0010748700000000 ]  - [   0.0025438100000000,  0.0003092400000000, -0.0000562800000000 ]  - [   0.0018400500000000, -0.0000758500000000, -0.0007078600000000 ]  - [   0.0027237500000000,  0.0001142800000000,  0.0002445300000000 ]  - [   0.0013395200000000,  0.0002997000000000,  0.0007828700000000 ]  - [   0.0012758700000000, -0.0003061100000000,  0.0004741200000000 ]  - 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