# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cee4f315-9f37-421f-bf0d-d30dd7648bf2/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 AlPO4 / P3_221 (154) / materials id 3955](https://mdr.nims.go.jp/datasets/c645641d-2c9d-45fa-81ad-59e93e1def3d)

## 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_221"  number: 154  Hall_symbol: "P 32 2\""supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.986138940000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.493069480000000,     4.318122990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.033778099999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.255838620000000,  0.841019750000000,  0.782134420000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.585181120000000,  0.744161380000000,  0.115467760000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.158980250000000,  0.414818880000000,  0.448801090000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.744161380000000,  0.585181120000000,  0.884532240000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.414818880000000,  0.158980250000000,  0.551198910000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.841019750000000,  0.255838620000000,  0.217865580000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.873639080000000,  0.289929120000000,  0.731479890000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.416290020000000,  0.126360920000000,  0.064813230000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.710070880000000,  0.583709980000000,  0.398146560000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.126360920000000,  0.416290020000000,  0.935186770000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.583709980000000,  0.710070880000000,  0.601853440000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.289929120000000,  0.873639080000000,  0.268520110000000 ]    mass: 15.999400  - symbol: Al # 13    coordinates: [  0.000000000000000,  0.532268710000000,  0.333333330000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.532268710000000,  0.000000000000000,  0.666666670000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.467731290000000,  0.467731290000000,  0.000000000000000 ]    mass: 26.981539  - symbol: P  # 16    coordinates: [  0.000000000000000,  0.532223510000000,  0.833333330000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.532223510000000,  0.000000000000000,  0.166666670000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.467776490000000,  0.467776490000000,  0.500000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.200555983704698,     0.115791051612812,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.231582102296720,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.090630787653777 ] # c*unit_cell:  lattice:  - [     4.986138940000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.493069480000000,     4.318122990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.033778099999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.255838620000000,  0.841019750000000,  0.782134420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.585181120000000,  0.744161380000000,  0.115467760000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.158980250000000,  0.414818880000000,  0.448801090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.744161380000000,  0.585181120000000,  0.884532240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.414818880000000,  0.158980250000000,  0.551198910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.841019750000000,  0.255838620000000,  0.217865580000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.873639080000000,  0.289929120000000,  0.731479890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.416290020000000,  0.126360920000000,  0.064813230000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.710070880000000,  0.583709980000000,  0.398146560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.126360920000000,  0.416290020000000,  0.935186770000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.583709980000000,  0.710070880000000,  0.601853440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.289929120000000,  0.873639080000000,  0.268520110000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.000000000000000,  0.532268710000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.532268710000000,  0.000000000000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.467731290000000,  0.467731290000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.000000000000000,  0.532223510000000,  0.833333330000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.532223510000000,  0.000000000000000,  0.166666670000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.467776490000000,  0.467776490000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 18supercell:  lattice:  - [     9.972277880000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.986138960000000,     8.636245980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.033778099999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.127919310000000,  0.420509875000000,  0.782134420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.627919310000000,  0.420509875000000,  0.782134420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.127919310000000,  0.920509875000000,  0.782134420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.627919310000000,  0.920509875000000,  0.782134420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.292590560000000,  0.372080690000000,  0.115467760000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.792590560000000,  0.372080690000000,  0.115467760000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.292590560000000,  0.872080690000000,  0.115467760000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.792590560000000,  0.872080690000000,  0.115467760000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.079490125000000,  0.207409440000000,  0.448801090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.579490125000000,  0.207409440000000,  0.448801090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.079490125000000,  0.707409440000000,  0.448801090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.579490125000000,  0.707409440000000,  0.448801090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.372080690000000,  0.292590560000000,  0.884532240000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.872080690000000,  0.292590560000000,  0.884532240000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.372080690000000,  0.792590560000000,  0.884532240000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.872080690000000,  0.792590560000000,  0.884532240000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.207409440000000,  0.079490125000000,  0.551198910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.707409440000000,  0.079490125000000,  0.551198910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.207409440000000,  0.579490125000000,  0.551198910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.707409440000000,  0.579490125000000,  0.551198910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.420509875000000,  0.127919310000000,  0.217865580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.920509875000000,  0.127919310000000,  0.217865580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.420509875000000,  0.627919310000000,  0.217865580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.920509875000000,  0.627919310000000,  0.217865580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.436819540000000,  0.144964560000000,  0.731479890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.936819540000000,  0.144964560000000,  0.731479890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.436819540000000,  0.644964560000000,  0.731479890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.936819540000000,  0.644964560000000,  0.731479890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.208145010000000,  0.063180460000000,  0.064813230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.708145010000000,  0.063180460000000,  0.064813230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.208145010000000,  0.563180460000000,  0.064813230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.708145010000000,  0.563180460000000,  0.064813230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.355035440000000,  0.291854990000000,  0.398146560000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.855035440000000,  0.291854990000000,  0.398146560000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.355035440000000,  0.791854990000000,  0.398146560000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.855035440000000,  0.791854990000000,  0.398146560000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.063180460000000,  0.208145010000000,  0.935186770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.563180460000000,  0.208145010000000,  0.935186770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.063180460000000,  0.708145010000000,  0.935186770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.563180460000000,  0.708145010000000,  0.935186770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.291854990000000,  0.355035440000000,  0.601853440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.791854990000000,  0.355035440000000,  0.601853440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.291854990000000,  0.855035440000000,  0.601853440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.791854990000000,  0.855035440000000,  0.601853440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.144964560000000,  0.436819540000000,  0.268520110000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.644964560000000,  0.436819540000000,  0.268520110000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.144964560000000,  0.936819540000000,  0.268520110000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.644964560000000,  0.936819540000000,  0.268520110000000 ]    mass: 15.999400    reduced_to: 45  - symbol: Al # 49    coordinates: [  0.000000000000000,  0.266134355000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 50    coordinates: [  0.500000000000000,  0.266134355000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 51    coordinates: [  0.000000000000000,  0.766134355000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 52    coordinates: [  0.500000000000000,  0.766134355000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 53    coordinates: [  0.266134355000000,  0.000000000000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 54    coordinates: [  0.766134355000000,  0.000000000000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 55    coordinates: [  0.266134355000000,  0.500000000000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 56    coordinates: [  0.766134355000000,  0.500000000000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 57    coordinates: [  0.233865645000000,  0.233865645000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 58    coordinates: [  0.733865645000000,  0.233865645000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 59    coordinates: [  0.233865645000000,  0.733865645000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 60    coordinates: [  0.733865645000000,  0.733865645000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: P  # 61    coordinates: [  0.000000000000000,  0.266111755000000,  0.833333330000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.500000000000000,  0.266111755000000,  0.833333330000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 63    coordinates: [  0.000000000000000,  0.766111755000000,  0.833333330000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 64    coordinates: [  0.500000000000000,  0.766111755000000,  0.833333330000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 65    coordinates: [  0.266111755000000,  0.000000000000000,  0.166666670000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.766111755000000,  0.000000000000000,  0.166666670000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 67    coordinates: [  0.266111755000000,  0.500000000000000,  0.166666670000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 68    coordinates: [  0.766111755000000,  0.500000000000000,  0.166666670000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 69    coordinates: [  0.233888245000000,  0.233888245000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 70    coordinates: [  0.733888245000000,  0.233888245000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 71    coordinates: [  0.233888245000000,  0.733888245000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 72    coordinates: [  0.733888245000000,  0.733888245000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 69born_effective_charge:- # 1 (O)  - [ -1.299333080000000, -0.523987610000000,  0.363113560000000 ]  - [ -0.558662260000000, -1.959843250000000,  0.617191930000000 ]  - [  0.416554840000000,  0.586710020000000, -1.537069290000000 ]- # 2 (O)  - [ -1.325914562144228,  0.574009086237574,  0.352947109806235 ]  - [  0.539334435523933, -1.933261767855773, -0.623061531096227 ]  - [  0.299828362673667, -0.654102084783053, -1.537069290000000 ]- # 3 (O)  - [ -2.263516852976223,  0.001990501507551, -0.716060669806235 ]  - [ -0.032684153241085, -0.995659477023777,  0.005869601096227 ]  - [ -0.716383202673667,  0.067392064783053, -1.537069290000000 ]- # 4 (O)  - [ -2.263516852967003, -0.001990501507551,  0.716060669806235 ]  - [  0.032684147368823, -0.995659477032997,  0.005869604412763 ]  - [  0.716383202361531,  0.067392064783053, -1.537069290000000 ]- # 5 (O)  - [ -1.299333082426923,  0.523987610000000, -0.363113560000000 ]  - [  0.558662263059247, -1.959843247573077,  0.617191928318188 ]  - [ -0.416554842717431,  0.586710020000000, -1.537069290000000 ]- # 6 (O)  - [ -1.325914559485623, -0.574009086237574, -0.352947109806235 ]  - [ -0.539334432710918, -1.933261770514377, -0.623061532730951 ]  - [ -0.299828359644100, -0.654102084783053, -1.537069290000000 ]- # 7 (O)  - [ -1.168439900000000, -0.387819120000000, -0.255226500000000 ]  - [ -0.335176790000000, -1.891482090000000, -0.738637520000000 ]  - [ -0.208526330000000, -0.778993360000000, -1.740352580000000 ]- # 8 (O)  - [ -1.397655129968573,  0.467514265471391, -0.512065606168481 ]  - [  0.520156593949732, -1.662266860031427,  0.590351391178169 ]  - [ -0.570364874376194,  0.570085780748817, -1.740352580000000 ]- # 9 (O)  - [ -2.023787954848562, -0.158658637689339,  0.767292106168481 ]  - [ -0.106016311774252, -1.036134035151439,  0.148286128821831 ]  - [  0.778891204376194,  0.208907579251183, -1.740352580000000 ]- # 10 (O)  - [ -2.023787955583412,  0.158658637689339, -0.767292106168481 ]  - [  0.106016307199793, -1.036134034416589,  0.148286125268008 ]  - [ -0.778891205343779,  0.208907579251183, -1.740352580000000 ]- # 11 (O)  - [ -1.168439901796239,  0.387819120000000,  0.255226500000000 ]  - [  0.335176793348873, -1.891482088203761, -0.738637518817882 ]  - [  0.208526333608018, -0.778993360000000, -1.740352580000000 ]- # 12 (O)  - [ -1.397655127803215, -0.467514265471391,  0.512065606168481 ]  - [ -0.520156592724145, -1.662266862196785,  0.590351393549874 ]  - [  0.570364871735761,  0.570085780748817, -1.740352580000000 ]- # 13 (Al)  - [  3.024584220000000,  0.289110540000000,  0.260055900000000 ]  - [  0.289110540000000,  2.690748130000000,  0.150143350000000 ]  - [ -0.228074650000000, -0.131678960000000,  2.956277170000000 ]- # 14 (Al)  - [  2.523830080358163, -0.000000001598054,  0.000000004822706 ]  - [ -0.000000003761878,  3.191502269641837, -0.300286690442342 ]  - [  0.000000000069333,  0.263357921176449,  2.956277170000000 ]- # 15 (Al)  - [  3.024584224641837, -0.289110537475524, -0.260055904822706 ]  - [ -0.289110537164545,  2.690748125358163,  0.150143340442342 ]  - [  0.228074649930667, -0.131678961176449,  2.956277170000000 ]- # 16 (P)  - [  3.601328720000000,  0.242307970000000,  0.238595840000000 ]  - [  0.242307960000000,  3.321535590000000,  0.137753370000000 ]  - [ -0.206414510000000, -0.119173470000000,  3.598566580000000 ]- # 17 (P)  - [  3.181639019270689,  0.000000002598948, -0.000000002569521 ]  - [ -0.000000009214586,  3.741225290729311, -0.275506743345450 ]  - [  0.000000002136634,  0.238346944656797,  3.598566580000000 ]- # 18 (P)  - [  3.601328725729311, -0.242307956822499, -0.238595837430479 ]  - [ -0.242307966561863,  3.321535584270690,  0.137753373345450 ]  - [  0.206414507863366, -0.119173474656797,  3.598566580000000 ]dielectric_constant:  - [  2.396302990000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.396302990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.427127000000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1559032200000000, -0.1497886300000000,  0.1240567700000000 ]  - [   0.0021953100000000,  0.0001878400000000, -0.0000209700000000 ]  - [  -0.0006290600000000, -0.0011209900000000,  0.0005469500000000 ]  - [   0.0022298100000000,  0.0053645700000000, -0.0001442500000000 ]  - [  -0.0003450400000000, -0.0000478000000000,  0.0001489600000000 ]  - [   0.0017815000000000, -0.0018120000000000, -0.0025930700000000 ]  - [  -0.0000895300000000, -0.0001063800000000, -0.0001954400000000 ]  - [  -0.0002635600000000,  0.0005965100000000, -0.0000720200000000 ]  - [  -0.0024493900000000, -0.0011767600000000, -0.0020419700000000 ]  - [   0.0012754100000000,  0.0002899000000000,  0.0006707200000000 ]  - [  -0.0011032300000000,  0.0001464900000000, -0.0007358800000000 ]  - [   0.0006510700000000,  0.0005331200000000, -0.0002586700000000 ]  - [   0.0038428500000000, -0.0016798700000000,  0.0009268400000000 ]  - [   0.0271060000000000,  0.0248672800000000, -0.0259810000000000 ]  - [  -0.0017104700000000,  0.0015335100000000,  0.0020837200000000 ]  - [   0.0006767700000000, -0.0000746500000000, -0.0002609800000000 ]  - [   0.0006536900000000, -0.0025258100000000,  0.0001878800000000 ]  - [   0.0006596100000000,  0.0005564100000000,  0.0010538100000000 ]  - [  -0.0032249600000000,  0.0020409200000000, -0.0024435800000000 ]  - [   0.0008616600000000, -0.0000351000000000,  0.0004444200000000 ]  - [   0.0004271200000000, -0.0000381200000000, -0.0002309000000000 ]  - [  -0.0007848100000000, -0.0002190200000000, -0.0006879000000000 ]  - [  -0.0000525900000000,  0.0002028700000000, -0.0000346500000000 ]  - [  -0.0000412900000000, -0.0006748900000000, -0.0004808500000000 ]  - [   0.0012736200000000,  0.0001822300000000,  0.0005635800000000 ]  - [  -0.0048285500000000,  0.0160247200000000,  0.0030818100000000 ]  - [   0.0069590500000000,  0.0147809900000000,  0.0016737900000000 ]  - [   0.0010320600000000, -0.0016413600000000, -0.0000859900000000 ]  - [  -0.0000573000000000, -0.0003053300000000, -0.0000703700000000 ]  - [  -0.0008007500000000,  0.0029339200000000, -0.0033528400000000 ]  - [  -0.0010833800000000, -0.0001027800000000, -0.0000823100000000 ]  - [   0.0008236400000000, -0.0005810300000000,  0.0000794500000000 ]  - [   0.0020269300000000, -0.0009200000000000, -0.0033313700000000 ]  - [  -0.0006941500000000,  0.0000397200000000,  0.0005200800000000 ]  - [   0.0002453000000000,  0.0005615100000000, -0.0007175100000000 ]  - [   0.0000025700000000,  0.0000194900000000, -0.0001236400000000 ]  - [  -0.0115376600000000, -0.0055841100000000,  0.0048345000000000 ]  - [   0.0052033300000000, -0.0001471000000000,  0.0013774200000000 ]  - [  -0.0001707600000000, -0.0014214700000000, -0.0002039300000000 ]  - [   0.0017936500000000,  0.0011809300000000,  0.0022294200000000 ]  - [   0.0062533400000000, -0.0075705100000000, -0.0138192800000000 ]  - [   0.0013156500000000,  0.0006305700000000,  0.0020653300000000 ]  - [  -0.0003830500000000,  0.0005494600000000,  0.0001953900000000 ]  - [   0.0003079400000000,  0.0014323100000000,  0.0009449200000000 ]  - [  -0.0003925200000000,  0.0000206200000000, -0.0002377900000000 ]  - [   0.0009676600000000,  0.0001420200000000, -0.0007725900000000 ]  - [   0.0000013000000000, -0.0000585200000000, -0.0002085800000000 ]  - [   0.0001868200000000,  0.0008633300000000, -0.0009690300000000 ]  - [   0.0017652900000000,  0.0004061200000000,  0.0012063100000000 ]  - [  -0.0024688300000000,  0.0000919900000000,  0.0008090000000000 ]  - [   0.0003391900000000,  0.0007101000000000,  0.0007863300000000 ]  - [  -0.0007080600000000, -0.0007242700000000,  0.0007593600000000 ]  - [   0.0000542000000000,  0.0009178500000000, -0.0015405500000000 ]  - [  -0.0040327800000000, -0.0058436200000000, -0.0024643700000000 ]  - [   0.0564392400000000,  0.0305163600000000, -0.0577625300000000 ]  - [  -0.0033126400000000,  0.0010102400000000, -0.0012834700000000 ]  - [   0.0003564600000000,  0.0022697100000000, -0.0022643300000000 ]  - [  -0.0084468000000000, -0.0028418600000000,  0.0091935100000000 ]  - [   0.0025040000000000,  0.0008745400000000, -0.0003252800000000 ]  - [  -0.0021330300000000, -0.0006927000000000, -0.0006663800000000 ]  - [   0.0825869400000000,  0.0781257500000000, -0.0342569700000000 ]  - [  -0.0072583400000000,  0.0008530600000000, -0.0015520700000000 ]  - [  -0.0004578700000000,  0.0029511600000000,  0.0003034800000000 ]  - [  -0.0013339200000000, -0.0109421800000000, -0.0087717500000000 ]  - [  -0.0001028000000000,  0.0000917800000000,  0.0004157300000000 ]  - [   0.0022910300000000, -0.0014169400000000,  0.0024728400000000 ]  - [   0.0009625100000000, -0.0003983800000000,  0.0001125200000000 ]  - [  -0.0016808400000000,  0.0021160400000000,  0.0014934600000000 ]  - [   0.0010647400000000,  0.0086523600000000,  0.0078508000000000 ]  - [  -0.0009470700000000, -0.0014384400000000, -0.0029624000000000 ]  - [   0.0014805600000000, -0.0023903200000000,  0.0014656400000000 ]  - [  -0.0011695600000000, -0.0009473400000000, -0.0005473100000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1546998400000000,  0.1500018100000000, -0.1227004700000000 ]  - [  -0.0021100100000000, -0.0000978400000000, -0.0002408200000000 ]  - [   0.0007056600000000,  0.0012111800000000, -0.0008037200000000 ]  - [  -0.0021245600000000, -0.0052348200000000, -0.0001223800000000 ]  - [   0.0003760800000000, -0.0000835200000000, -0.0004225700000000 ]  - [  -0.0017455900000000,  0.0016985400000000,  0.0023371900000000 ]  - [   0.0001242600000000, -0.0000106000000000, -0.0000682800000000 ]  - [   0.0003059600000000, -0.0007118600000000, -0.0001927300000000 ]  - [   0.0023159500000000,  0.0011944200000000,  0.0017708300000000 ]  - [  -0.0013897000000000, -0.0002682000000000, -0.0009314000000000 ]  - [   0.0009850500000000, -0.0001210000000000,  0.0004733600000000 ]  - [  -0.0007684300000000, -0.0005049400000000, -0.0000031300000000 ]  - [  -0.0039520100000000,  0.0016311300000000, -0.0006431200000000 ]  - [  -0.0276738900000000, -0.0253067100000000,  0.0266670400000000 ]  - [   0.0015782800000000, -0.0015547100000000, -0.0018095800000000 ]  - [  -0.0007996400000000,  0.0000554200000000,  0.0005264500000000 ]  - [  -0.0005715600000000,  0.0024210600000000,  0.0000718400000000 ]  - [  -0.0005656600000000, -0.0006482900000000, -0.0007814500000000 ]  - [   0.0032862500000000, -0.0021459200000000,  0.0027049400000000 ]  - [  -0.0007797800000000, -0.0000516200000000, -0.0001863800000000 ]  - [  -0.0003920300000000,  0.0001497500000000,  0.0004857600000000 ]  - [   0.0008277100000000,  0.0003362600000000,  0.0009440100000000 ]  - [   0.0000864800000000, -0.0000925800000000,  0.0002915800000000 ]  - [   0.0000781900000000,  0.0007919100000000,  0.0007428400000000 ]  - [  -0.0011938300000000, -0.0001401600000000, -0.0006910900000000 ]  - [   0.0050759300000000, -0.0158765000000000, -0.0031924900000000 ]  - [  -0.0067992600000000, -0.0145782700000000, -0.0018145100000000 ]  - [  -0.0009552200000000,  0.0016979000000000, -0.0000370700000000 ]  - [   0.0000433500000000,  0.0002168300000000, -0.0000629000000000 ]  - [   0.0008122300000000, -0.0030431600000000,  0.0032428900000000 ]  - [   0.0010852000000000,  0.0000008200000000, -0.0000464600000000 ]  - [  -0.0008192600000000,  0.0004883600000000, -0.0002007900000000 ]  - [  -0.0020928500000000,  0.0009574400000000,  0.0031812500000000 ]  - [   0.0006183800000000,  0.0000013700000000, -0.0006467900000000 ]  - [  -0.0003224700000000, -0.0005211700000000,  0.0005913400000000 ]  - [  -0.0000801500000000,  0.0000265200000000, -0.0000042300000000 ]  - [   0.0114072400000000,  0.0056564700000000, -0.0048307300000000 ]  - [  -0.0052906600000000,  0.0000995800000000, -0.0012516500000000 ]  - [   0.0000850800000000,  0.0013796300000000,  0.0003282100000000 ]  - [  -0.0018697400000000, -0.0012177800000000, -0.0020961400000000 ]  - [  -0.0061105700000000,  0.0074626700000000,  0.0137903200000000 ]  - [  -0.0012378200000000, -0.0006842300000000, -0.0019462100000000 ]  - [   0.0004591200000000, -0.0005993000000000, -0.0000725800000000 ]  - [  -0.0002308000000000, -0.0014612600000000, -0.0008067600000000 ]  - [   0.0003954500000000,  0.0000718500000000,  0.0003582000000000 ]  - [  -0.0009663200000000, -0.0000500200000000,  0.0008976900000000 ]  - [  -0.0000003000000000,  0.0001517200000000,  0.0003303200000000 ]  - [  -0.0001842700000000, -0.0007721000000000,  0.0010958000000000 ]  - [  -0.0019831200000000, -0.0000255500000000, -0.0011963200000000 ]  - [   0.0022423700000000,  0.0002923300000000, -0.0008012400000000 ]  - [  -0.0005604600000000, -0.0003312000000000, -0.0007823800000000 ]  - [   0.0004895700000000,  0.0011047000000000, -0.0007535000000000 ]  - [   0.0003905200000000, -0.0009082200000000,  0.0015338700000000 ]  - [   0.0044248500000000,  0.0057893900000000,  0.0024243400000000 ]  - [  -0.0551597900000000, -0.0291819300000000,  0.0554021000000000 ]  - [   0.0037516800000000, -0.0010170600000000,  0.0012888500000000 ]  - [  -0.0004689500000000, -0.0026078000000000,  0.0022725700000000 ]  - [   0.0082184700000000,  0.0024637400000000, -0.0091912000000000 ]  - [  -0.0027187600000000, -0.0012445300000000,  0.0003184700000000 ]  - [   0.0019055400000000,  0.0003034600000000,  0.0006641400000000 ]  - [  -0.0821715400000000, -0.0790986200000000,  0.0348688400000000 ]  - [   0.0070634100000000, -0.0005270000000000,  0.0015579300000000 ]  - [   0.0002821600000000, -0.0026421200000000, -0.0003081900000000 ]  - [   0.0011471500000000,  0.0112023500000000,  0.0087348900000000 ]  - [   0.0004816500000000, -0.0000932300000000, -0.0004057100000000 ]  - [  -0.0019366700000000,  0.0014162600000000, -0.0024765400000000 ]  - [  -0.0005933200000000,  0.0004096700000000, -0.0001034900000000 ]  - [   0.0020506800000000, -0.0021194200000000, -0.0014996800000000 ]  - [  -0.0012383500000000, -0.0089310100000000, -0.0078162200000000 ]  - [   0.0007494500000000,  0.0011316500000000,  0.0029606300000000 ]  - [  -0.0016740900000000,  0.0020775000000000, -0.0014605400000000 ]  - [   0.0009822300000000,  0.0006105500000000,  0.0005429000000000 ]- atom:    1  displacement:    [  -0.0050000000140333,  0.0086602540297423,  0.0000000000000000 ]  forces:  - [  -0.0500632200000000, -0.2384382800000000,  0.0870115300000000 ]  - [  -0.0009132500000000, -0.0010630500000000,  0.0006974500000000 ]  - [  -0.0006331600000000,  0.0022245600000000, -0.0003323400000000 ]  - [   0.0035345100000000,  0.0052235400000000, -0.0015433400000000 ]  - [   0.0001685400000000, -0.0027006200000000, -0.0020698700000000 ]  - [   0.0002019900000000, -0.0006349900000000, -0.0004412300000000 ]  - [  -0.0006907300000000,  0.0012805800000000,  0.0005034000000000 ]  - [   0.0003220200000000,  0.0008134600000000, -0.0001430100000000 ]  - [   0.0001612700000000, -0.0002763800000000,  0.0004736300000000 ]  - [  -0.0000822800000000, -0.0003275000000000, -0.0003163800000000 ]  - [  -0.0019997900000000,  0.0009255500000000, -0.0016234800000000 ]  - [   0.0007566200000000,  0.0003592800000000,  0.0000423200000000 ]  - [  -0.0036240100000000, -0.0004433100000000,  0.0009544100000000 ]  - [   0.0004256000000000, -0.0094907800000000,  0.0030135100000000 ]  - [   0.0019192800000000,  0.0027596100000000,  0.0012547900000000 ]  - [  -0.0016148700000000,  0.0013736400000000,  0.0007619500000000 ]  - [  -0.0007891700000000,  0.0007859000000000,  0.0001888600000000 ]  - [   0.0018709800000000, -0.0007558300000000,  0.0018934700000000 ]  - [  -0.0001355100000000,  0.0063506300000000, -0.0098424800000000 ]  - [  -0.0003788100000000,  0.0004133300000000, -0.0001412900000000 ]  - [  -0.0003946400000000,  0.0002927400000000, -0.0002284300000000 ]  - [   0.0005370400000000,  0.0002774800000000, -0.0006087100000000 ]  - [   0.0005375800000000, -0.0005734600000000, -0.0000138600000000 ]  - [  -0.0003150700000000, -0.0002051900000000, -0.0000874600000000 ]  - [  -0.0003905900000000,  0.0007298500000000,  0.0005635700000000 ]  - [   0.0178704200000000,  0.0289518600000000,  0.0069054700000000 ]  - [   0.0079760000000000,  0.0069926500000000,  0.0008499500000000 ]  - [  -0.0022585500000000,  0.0016454400000000,  0.0004224600000000 ]  - [  -0.0022573300000000,  0.0016668200000000, -0.0019491900000000 ]  - [   0.0006017700000000,  0.0002378500000000, -0.0003216400000000 ]  - [   0.0013162000000000, -0.0014499300000000,  0.0026079200000000 ]  - [  -0.0000217000000000, -0.0002533200000000,  0.0001004900000000 ]  - [  -0.0007091700000000,  0.0002257000000000,  0.0008030500000000 ]  - [   0.0001073500000000, -0.0006595800000000, -0.0002439100000000 ]  - [   0.0010427100000000,  0.0018506200000000, -0.0021846300000000 ]  - [  -0.0003655400000000,  0.0003805400000000,  0.0000764000000000 ]  - [  -0.0003131800000000,  0.0158352500000000, -0.0224062000000000 ]  - [  -0.0006081800000000,  0.0001582900000000,  0.0000626200000000 ]  - [  -0.0022370200000000,  0.0020274600000000,  0.0005267600000000 ]  - [   0.0018400300000000,  0.0005831100000000,  0.0016054600000000 ]  - [  -0.0020106300000000, -0.0014141000000000,  0.0050948200000000 ]  - [  -0.0004067800000000, -0.0017848800000000, -0.0008783700000000 ]  - [  -0.0008145600000000,  0.0024402300000000,  0.0001883500000000 ]  - [   0.0000380200000000,  0.0025013600000000,  0.0015859300000000 ]  - [   0.0003018200000000, -0.0009525300000000, -0.0000296800000000 ]  - [  -0.0001565800000000, -0.0002176500000000,  0.0000923200000000 ]  - [  -0.0001604500000000,  0.0008678100000000, -0.0006215100000000 ]  - [   0.0006420800000000,  0.0007084400000000, -0.0005318300000000 ]  - [  -0.0004979700000000,  0.0015975000000000,  0.0005265100000000 ]  - [   0.0004981000000000,  0.0002548300000000,  0.0001019300000000 ]  - [   0.0010090300000000, -0.0005914000000000,  0.0011509200000000 ]  - [  -0.0017952900000000, -0.0002734900000000,  0.0010466500000000 ]  - [   0.0019192000000000, -0.0028920300000000, -0.0004240300000000 ]  - [  -0.0065707900000000, -0.0078918800000000, -0.0048951200000000 ]  - [  -0.0030505600000000,  0.0127079300000000, -0.0034344500000000 ]  - [   0.0027976700000000,  0.0013371000000000,  0.0005986000000000 ]  - [   0.0108722000000000,  0.0022865700000000,  0.0053619100000000 ]  - [  -0.0013993100000000, -0.0000278100000000,  0.0008016400000000 ]  - [   0.0004665600000000, -0.0031649700000000, -0.0050756900000000 ]  - [  -0.0008647200000000, -0.0012682000000000, -0.0008939400000000 ]  - [   0.0266510500000000,  0.1888820500000000, -0.0642641700000000 ]  - [   0.0028440400000000,  0.0004583200000000, -0.0019269500000000 ]  - [   0.0037522700000000, -0.0049905600000000, -0.0005107100000000 ]  - [  -0.0053822800000000, -0.0079039900000000, -0.0034949800000000 ]  - [   0.0018831500000000, -0.0022275200000000,  0.0015630500000000 ]  - [  -0.0010889300000000, -0.0015541700000000,  0.0012554500000000 ]  - [  -0.0024292300000000,  0.0037962600000000, -0.0002193900000000 ]  - [   0.0004227000000000,  0.0008594600000000,  0.0000417700000000 ]  - 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