# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24a4da9b-8df7-43ad-9e86-c2f232e4f70f/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 NaHO / R3m (160) / materials id 625051](https://mdr.nims.go.jp/datasets/d545a5c2-e286-4ac8-8852-e94a3f33df5d) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 1.873646490000002, 1.081750303333332, 2.457382979999997 ] # a - [ -1.873646489999998, 1.081750303333332, 2.457382979999997 ] # b - [ 0.000000000000002, -2.163500606666668, 2.457382979999997 ] # c points: - symbol: Na # 1 coordinates: [ 0.017014770000000, 0.017014780000002, 0.017014770000000 ] mass: 22.989769 - symbol: H # 2 coordinates: [ 0.614356440000000, 0.614356450000001, 0.614356440000000 ] mass: 1.007940 - symbol: O # 3 coordinates: [ 0.481834770000000, 0.481834780000000, 0.481834770000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.266859304926833, 0.154071291825013, 0.135645658835536 ] # a* - [ -0.266859304926833, 0.154071291825013, 0.135645658835537 ] # b* - [ 0.000000000000000, -0.308142583650027, 0.135645658835536 ] # c*unit_cell: lattice: - [ 3.747292980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.873646490000000, 3.245250910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.372148940000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.683681440000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.017014780000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.350348110000000 ] mass: 22.989769 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281023110000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.614356440000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.947689780000000 ] mass: 1.007940 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.148501440000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.481834770000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.815168110000000 ] mass: 15.999400 reduced_to: 7supercell: lattice: - [ 7.494585960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.747292980000000, 6.490501820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.744297880000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.341840720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.341840720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.341840720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.341840720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.841840720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.841840720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.841840720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.841840720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.008507390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.008507390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.008507390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.008507390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.508507390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.508507390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.508507390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.508507390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.175174055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.175174055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.175174055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.175174055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.675174055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.675174055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.675174055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.675174055000000 ] mass: 22.989769 reduced_to: 1 - symbol: H # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.140511555000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.140511555000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.140511555000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.140511555000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.640511555000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.640511555000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.640511555000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.640511555000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307178220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.307178220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.307178220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.307178220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.807178220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.807178220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.807178220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.807178220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.473844890000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.473844890000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.473844890000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.473844890000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.973844890000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.973844890000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.973844890000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.973844890000000 ] mass: 1.007940 reduced_to: 25 - symbol: O # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.074250720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.074250720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.074250720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.074250720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.574250720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.574250720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.574250720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.574250720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240917385000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.240917385000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.240917385000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.240917385000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740917385000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740917385000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.740917385000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.740917385000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.407584055000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.407584055000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.407584055000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.407584055000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.907584055000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.907584055000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.907584055000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.907584055000000 ] mass: 15.999400 reduced_to: 49born_effective_charge:- # 1 (Na) - [ 1.011211050000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.011211050000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.004578460000000 ]- # 2 (H) - [ 0.369527340000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.369527350000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.119209950000000 ]- # 3 (O) - [ -1.380738400000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.380738390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.123788410000000 ]dielectric_constant: - [ 2.559258920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.559258920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.384193200000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0399844000000000, 0.0000793800000000, -0.0001343100000000 ] - [ 0.0056051500000000, -0.0000025400000000, 0.0000062100000000 ] - [ 0.0005075100000000, -0.0029432700000000, -0.0007456100000000 ] - [ 0.0005062700000000, 0.0029473800000000, 0.0007525800000000 ] - [ 0.0000195700000000, 0.0000013600000000, 0.0000015600000000 ] - [ -0.0000215700000000, 0.0000002600000000, 0.0000017600000000 ] - [ -0.0000003700000000, 0.0000130000000000, 0.0000475700000000 ] - [ -0.0000027200000000, -0.0000103700000000, -0.0000440700000000 ] - [ 0.0000981200000000, 0.0000001100000000, 0.0000135900000000 ] - [ -0.0000980400000000, -0.0000001200000000, 0.0000125800000000 ] - [ 0.0000018200000000, 0.0000552100000000, 0.0003864400000000 ] - [ 0.0000020900000000, -0.0000557700000000, -0.0003604000000000 ] - [ -0.0019964200000000, 0.0000072700000000, 0.0000091000000000 ] - [ 0.0015110800000000, -0.0000020000000000, 0.0000137400000000 ] - [ 0.0010940800000000, -0.0017787600000000, -0.0028447000000000 ] - [ 0.0010861600000000, 0.0017856300000000, 0.0028953000000000 ] - [ 0.0010881200000000, -0.0017871900000000, -0.0031150400000000 ] - [ 0.0010937500000000, 0.0017755200000000, 0.0030849400000000 ] - [ -0.0019943000000000, -0.0000057000000000, 0.0000029800000000 ] - [ 0.0015103400000000, 0.0000026500000000, -0.0000056800000000 ] - [ 0.0000014100000000, 0.0000550500000000, 0.0002447200000000 ] - [ 0.0000034700000000, -0.0000560600000000, -0.0002507900000000 ] - [ 0.0000988900000000, -0.0000009900000000, -0.0000037000000000 ] - [ -0.0000976000000000, 0.0000000800000000, -0.0000026100000000 ] - [ -0.0013071300000000, -0.0000008300000000, 0.0000578200000000 ] - [ 0.0009514000000000, 0.0000015000000000, 0.0000439200000000 ] - [ -0.0000287000000000, -0.0005644300000000, 0.0002888500000000 ] - [ -0.0000254000000000, 0.0005654300000000, -0.0001640800000000 ] - [ 0.0003759300000000, 0.0000003600000000, 0.0000648400000000 ] - [ -0.0002082100000000, 0.0000008100000000, 0.0000651000000000 ] - [ 0.0000036300000000, 0.0001224200000000, -0.0000030800000000 ] - [ 0.0000041000000000, -0.0001224600000000, 0.0001205200000000 ] - [ -0.0036471200000000, 0.0000338400000000, 0.0000700300000000 ] - [ 0.0010021200000000, -0.0000017300000000, 0.0000440100000000 ] - [ 0.0084113600000000, -0.0069266700000000, 0.0016429200000000 ] - [ 0.0085320600000000, 0.0070680000000000, -0.0016028000000000 ] - [ 0.0000199900000000, 0.0000001500000000, 0.0000425400000000 ] - [ -0.0000211900000000, 0.0000006200000000, 0.0000595500000000 ] - [ 0.0000003600000000, 0.0000114800000000, 0.0000556600000000 ] - [ 0.0000011200000000, -0.0000107100000000, 0.0000475900000000 ] - [ 0.0008631100000000, -0.0004785500000000, -0.0001897800000000 ] - [ 0.0008378600000000, 0.0004591400000000, 0.0003436200000000 ] - [ 0.0000385400000000, -0.0000019400000000, 0.0000633100000000 ] - [ -0.0001436000000000, 0.0000001100000000, 0.0000619600000000 ] - [ -0.0000020100000000, -0.0000394000000000, 0.0000894600000000 ] - [ -0.0000011900000000, 0.0000391200000000, 0.0000521800000000 ] - [ -0.0000696600000000, 0.0000005500000000, 0.0000747400000000 ] - [ 0.0000686200000000, 0.0000010300000000, 0.0000856500000000 ] - [ 0.0010746200000000, 0.0000013100000000, -0.0000432900000000 ] - [ -0.0009528900000000, -0.0000005300000000, -0.0000160300000000 ] - [ 0.0000195000000000, 0.0005595000000000, -0.0004682100000000 ] - [ 0.0000168800000000, -0.0005615800000000, 0.0003699700000000 ] - [ 0.0008686700000000, -0.0000014600000000, -0.0000554000000000 ] - [ -0.0008123200000000, 0.0000003000000000, -0.0000625100000000 ] - [ 0.0000059100000000, 0.0004728900000000, -0.0004859200000000 ] - [ 0.0000078700000000, -0.0004730900000000, 0.0003936200000000 ] - [ 0.0037717000000000, -0.0000083600000000, -0.0000765000000000 ] - [ -0.0013652400000000, 0.0000053600000000, -0.0000253100000000 ] - [ -0.0015063100000000, 0.0030287000000000, -0.0026047500000000 ] - [ -0.0014016500000000, -0.0030048200000000, 0.0024605800000000 ] - [ 0.0000424300000000, -0.0000002700000000, -0.0000344700000000 ] - [ -0.0000402700000000, -0.0000004200000000, -0.0000667300000000 ] - [ 0.0000032200000000, 0.0000225700000000, -0.0001022800000000 ] - [ 0.0000029900000000, -0.0000231800000000, 0.0000124000000000 ] - [ 0.0065760800000000, -0.0020299300000000, 0.0040104100000000 ] - [ 0.0062107400000000, 0.0018013800000000, -0.0039878700000000 ] - [ 0.0030764100000000, -0.0000173800000000, -0.0000953300000000 ] - [ -0.0012950500000000, -0.0000074100000000, -0.0000801700000000 ] - [ 0.0000032600000000, 0.0000352200000000, -0.0001451600000000 ] - [ 0.0000021900000000, -0.0000360200000000, -0.0000428300000000 ] - [ 0.0000643700000000, 0.0000001900000000, -0.0001114200000000 ] - [ -0.0000615500000000, -0.0000009300000000, -0.0001235000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0240987100000000 ] - [ 0.0000000000000000, 0.0008640200000000, -0.0030691100000000 ] - [ -0.0007482600000000, -0.0004320100000000, -0.0030691100000000 ] - [ 0.0007482600000000, -0.0004320100000000, -0.0030691100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012192200000000 ] - [ 0.0000000000000000, -0.0000547400000000, 0.0010124500000000 ] - [ 0.0000474100000000, 0.0000273700000000, 0.0010124500000000 ] - [ -0.0000474100000000, 0.0000273700000000, 0.0010124500000000 ] - [ 0.0000000000000000, 0.0002822100000000, 0.0011018400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007675300000000 ] - [ 0.0002444100000000, -0.0001411100000000, 0.0011018400000000 ] - [ -0.0002444100000000, -0.0001411100000000, 0.0011018400000000 ] - [ 0.0000000000000000, -0.0035991800000000, 0.0021465600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003741500000000 ] - [ -0.0031169800000000, 0.0017995900000000, 0.0021465600000000 ] - [ 0.0031169800000000, 0.0017995900000000, 0.0021465600000000 ] - [ -0.0028531100000000, 0.0016472400000000, 0.0021198100000000 ] - [ 0.0028531100000000, 0.0016472400000000, 0.0021198100000000 ] - [ 0.0000000000000000, -0.0032944900000000, 0.0021198100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003650700000000 ] - [ 0.0003757200000000, -0.0002169200000000, 0.0010818200000000 ] - [ -0.0003757200000000, -0.0002169200000000, 0.0010818200000000 ] - [ 0.0000000000000000, 0.0004338400000000, 0.0010818200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007462500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014470500000000 ] - [ 0.0000000000000000, 0.0002977400000000, 0.0001031400000000 ] - [ -0.0002578500000000, -0.0001488700000000, 0.0001031400000000 ] - [ 0.0002578500000000, -0.0001488700000000, 0.0001031400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001992800000000 ] - [ 0.0000000000000000, -0.0000591200000000, 0.0002277500000000 ] - [ 0.0000512000000000, 0.0000295600000000, 0.0002277500000000 ] - [ -0.0000512000000000, 0.0000295600000000, 0.0002277500000000 ] - [ 0.0000000000000000, 0.0027565600000000, -0.0022005700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008729200000000 ] - [ 0.0023872500000000, -0.0013782800000000, -0.0022005700000000 ] - [ -0.0023872500000000, -0.0013782800000000, -0.0022005700000000 ] - [ 0.0000000000000000, 0.0000653100000000, 0.0001801600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002114000000000 ] - [ 0.0000565600000000, -0.0000326600000000, 0.0001801600000000 ] - [ -0.0000565600000000, -0.0000326600000000, 0.0001801600000000 ] - [ 0.0022475900000000, -0.0012976400000000, 0.0014004400000000 ] - [ -0.0022475900000000, -0.0012976400000000, 0.0014004400000000 ] - [ 0.0000000000000000, 0.0025952900000000, 0.0014004400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004399300000000 ] - [ -0.0001288500000000, 0.0000743900000000, 0.0002041200000000 ] - [ 0.0001288500000000, 0.0000743900000000, 0.0002041200000000 ] - [ 0.0000000000000000, -0.0001487800000000, 0.0002041200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001891200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013857400000000 ] - [ 0.0000000000000000, -0.0002427400000000, -0.0009479800000000 ] - [ 0.0002102200000000, 0.0001213700000000, -0.0009479800000000 ] - [ -0.0002102200000000, 0.0001213700000000, -0.0009479800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034471400000000 ] - [ 0.0000000000000000, -0.0001064600000000, -0.0006480400000000 ] - [ 0.0000922000000000, 0.0000532300000000, -0.0006480400000000 ] - [ -0.0000922000000000, 0.0000532300000000, -0.0006480400000000 ] - [ 0.0000000000000000, -0.0034257000000000, 0.0011795500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018034000000000 ] - [ -0.0029667400000000, 0.0017128500000000, 0.0011795500000000 ] - [ 0.0029667400000000, 0.0017128500000000, 0.0011795500000000 ] - [ 0.0000000000000000, 0.0001750700000000, -0.0012944800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011279900000000 ] - [ 0.0001516100000000, -0.0000875300000000, -0.0012944800000000 ] - [ -0.0001516100000000, -0.0000875300000000, -0.0012944800000000 ] - [ 0.0008638600000000, -0.0004987500000000, 0.0062068000000000 ] - [ -0.0008638600000000, -0.0004987500000000, 0.0062068000000000 ] - [ 0.0000000000000000, 0.0009975000000000, 0.0062068000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022874800000000 ] - [ 0.0001159400000000, -0.0000669400000000, -0.0012958300000000 ] - [ -0.0001159400000000, -0.0000669400000000, -0.0012958300000000 ] - [ 0.0000000000000000, 0.0001338800000000, -0.0012958300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012440200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0242267600000000 ] - [ 0.0000000000000000, -0.0008651900000000, 0.0030756700000000 ] - [ 0.0007492700000000, 0.0004325900000000, 0.0030756700000000 ] - [ -0.0007492700000000, 0.0004325900000000, 0.0030756700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012179000000000 ] - [ 0.0000000000000000, 0.0000529500000000, -0.0010120200000000 ] - [ -0.0000458600000000, -0.0000264800000000, -0.0010120200000000 ] - [ 0.0000458600000000, -0.0000264800000000, -0.0010120200000000 ] - [ 0.0000000000000000, -0.0002888600000000, -0.0010747300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007388100000000 ] - [ -0.0002501600000000, 0.0001444300000000, -0.0010747300000000 ] - [ 0.0002501600000000, 0.0001444300000000, -0.0010747300000000 ] - [ 0.0000000000000000, 0.0035585000000000, -0.0021115500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003582700000000 ] - [ 0.0030817500000000, -0.0017792500000000, -0.0021115500000000 ] - [ -0.0030817500000000, -0.0017792500000000, -0.0021115500000000 ] - [ 0.0028872700000000, -0.0016669600000000, -0.0021379000000000 ] - [ -0.0028872700000000, -0.0016669600000000, -0.0021379000000000 ] - [ 0.0000000000000000, 0.0033339300000000, -0.0021379000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003671800000000 ] - [ -0.0003710800000000, 0.0002142400000000, -0.0010926600000000 ] - [ 0.0003710800000000, 0.0002142400000000, -0.0010926600000000 ] - [ 0.0000000000000000, -0.0004284900000000, -0.0010926600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007583400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013451800000000 ] - [ 0.0000000000000000, -0.0002950900000000, 0.0000230700000000 ] - [ 0.0002555500000000, 0.0001475400000000, 0.0000230700000000 ] - [ -0.0002555500000000, 0.0001475400000000, 0.0000230700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003323500000000 ] - [ 0.0000000000000000, 0.0000590300000000, -0.0001022900000000 ] - [ -0.0000511200000000, -0.0000295100000000, -0.0001022900000000 ] - [ 0.0000511200000000, -0.0000295100000000, -0.0001022900000000 ] - [ 0.0000000000000000, -0.0027005000000000, 0.0023526700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009821900000000 ] - [ -0.0023387000000000, 0.0013502500000000, 0.0023526700000000 ] - [ 0.0023387000000000, 0.0013502500000000, 0.0023526700000000 ] - [ 0.0000000000000000, -0.0000654300000000, -0.0000585800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000775200000000 ] - [ -0.0000566600000000, 0.0000327200000000, -0.0000585800000000 ] - [ 0.0000566600000000, 0.0000327200000000, -0.0000585800000000 ] - [ -0.0022217700000000, 0.0012827400000000, -0.0012205300000000 ] - [ 0.0022217700000000, 0.0012827400000000, -0.0012205300000000 ] - [ 0.0000000000000000, -0.0025654800000000, -0.0012205300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003006000000000 ] - [ 0.0001305900000000, -0.0000753900000000, -0.0000558200000000 ] - [ -0.0001305900000000, -0.0000753900000000, -0.0000558200000000 ] - [ 0.0000000000000000, 0.0001507900000000, -0.0000558200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000038900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012965800000000 ] - [ 0.0000000000000000, 0.0002412100000000, 0.0008484400000000 ] - [ -0.0002088900000000, -0.0001206000000000, 0.0008484400000000 ] - [ 0.0002088900000000, -0.0001206000000000, 0.0008484400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032817000000000 ] - [ 0.0000000000000000, 0.0001086200000000, 0.0005545700000000 ] - [ -0.0000940700000000, -0.0000543100000000, 0.0005545700000000 ] - [ 0.0000940700000000, -0.0000543100000000, 0.0005545700000000 ] - [ 0.0000000000000000, 0.0033644800000000, -0.0013751000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019033400000000 ] - [ 0.0029137300000000, -0.0016822400000000, -0.0013751000000000 ] - [ -0.0029137300000000, -0.0016822400000000, -0.0013751000000000 ] - [ 0.0000000000000000, -0.0001722400000000, 0.0011696300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009862900000000 ] - [ -0.0001491600000000, 0.0000861200000000, 0.0011696300000000 ] - [ 0.0001491600000000, 0.0000861200000000, 0.0011696300000000 ] - [ -0.0007671700000000, 0.0004429200000000, -0.0064107300000000 ] - [ 0.0007671700000000, 0.0004429200000000, -0.0064107300000000 ] - [ 0.0000000000000000, -0.0008858500000000, -0.0064107300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024600700000000 ] - [ -0.0001176800000000, 0.0000679500000000, 0.0011005900000000 ] - [ 0.0001176800000000, 0.0000679500000000, 0.0011005900000000 ] - [ 0.0000000000000000, -0.0001358900000000, 0.0011005900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009992500000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013084600000000, -0.0000017700000000, -0.0000154400000000 ] - [ 0.0009499100000000, 0.0000011400000000, 0.0000040700000000 ] - [ -0.0000312500000000, -0.0005625900000000, -0.0002551400000000 ] - [ -0.0000257800000000, 0.0005673300000000, 0.0002583400000000 ] - [ 0.0003746800000000, 0.0000016500000000, 0.0000065700000000 ] - [ -0.0002098100000000, 0.0000007200000000, 0.0000001700000000 ] - [ 0.0000033300000000, 0.0001233300000000, 0.0000525600000000 ] - [ 0.0000013500000000, -0.0001216600000000, -0.0000495600000000 ] - [ 0.0000392300000000, -0.0000045200000000, 0.0000168900000000 ] - [ -0.0001430300000000, -0.0000045400000000, 0.0000130500000000 ] - [ 0.0008509100000000, -0.0004570100000000, 0.0022380600000000 ] - [ 0.0008510900000000, 0.0004803800000000, -0.0022312300000000 ] - [ -0.0000695100000000, -0.0000001100000000, 0.0000126000000000 ] - [ 0.0000696400000000, 0.0000000200000000, 0.0000138400000000 ] - [ -0.0000011800000000, -0.0000397900000000, -0.0001157000000000 ] - [ -0.0000009100000000, 0.0000393100000000, 0.0001432000000000 ] - [ 0.0085269800000000, -0.0070706200000000, 0.0024017900000000 ] - [ 0.0084192000000000, 0.0069238000000000, -0.0023242900000000 ] - [ -0.0036455300000000, -0.0000492100000000, -0.0000061500000000 ] - [ 0.0010032900000000, 0.0000060600000000, 0.0000008700000000 ] - [ 0.0000018100000000, 0.0000104400000000, 0.0000525300000000 ] - [ 0.0000024000000000, -0.0000112000000000, -0.0000613100000000 ] - [ 0.0000208500000000, -0.0000006900000000, -0.0000040400000000 ] - [ -0.0000193800000000, -0.0000004000000000, -0.0000043200000000 ] - [ -0.0170270000000000, 0.0002214400000000, -0.0023203300000000 ] - [ 0.0011256400000000, 0.0000008000000000, 0.0000681300000000 ] - [ 0.0000630400000000, -0.0006123400000000, 0.0002153000000000 ] - [ 0.0000651500000000, 0.0006133500000000, -0.0000738600000000 ] - [ 0.0000161400000000, 0.0000003800000000, 0.0000691600000000 ] - [ -0.0000174000000000, 0.0000002500000000, 0.0000679600000000 ] - [ -0.0000015900000000, 0.0000093400000000, 0.0000618900000000 ] - [ -0.0000018000000000, -0.0000088000000000, 0.0000720300000000 ] - [ 0.0002239200000000, -0.0000049100000000, 0.0000701400000000 ] - [ -0.0000166500000000, 0.0000010100000000, 0.0000587800000000 ] - [ -0.0007788000000000, 0.0005757700000000, 0.0001013200000000 ] - [ -0.0007847400000000, -0.0005856200000000, 0.0000368000000000 ] - [ 0.0001040700000000, 0.0000004600000000, 0.0000608900000000 ] - [ -0.0001538100000000, -0.0000002600000000, 0.0000696700000000 ] - [ -0.0000036400000000, 0.0000630900000000, 0.0000459700000000 ] - [ -0.0000046600000000, -0.0000619000000000, 0.0000862900000000 ] - [ -0.0000036000000000, 0.0000630300000000, 0.0000638400000000 ] - [ -0.0000044600000000, -0.0000618900000000, 0.0001076400000000 ] - [ 0.0001041900000000, 0.0000003300000000, 0.0000802800000000 ] - [ -0.0001536600000000, -0.0000004000000000, 0.0000823400000000 ] - [ -0.0007823500000000, 0.0005768500000000, 0.0001191100000000 ] - [ -0.0007808500000000, -0.0005844400000000, 0.0000422900000000 ] - [ 0.0002241000000000, -0.0000037900000000, 0.0000863400000000 ] - [ -0.0000165800000000, 0.0000022800000000, 0.0000867600000000 ] - [ 0.0061907500000000, -0.0000109700000000, 0.0023008100000000 ] - [ -0.0017722300000000, -0.0000006900000000, -0.0000489400000000 ] - [ -0.0001765500000000, 0.0009209300000000, -0.0001552100000000 ] - [ -0.0001771100000000, -0.0009211500000000, 0.0000373800000000 ] - [ 0.0000217100000000, -0.0000003600000000, -0.0000563100000000 ] - [ -0.0000202700000000, -0.0000006400000000, -0.0000554900000000 ] - [ 0.0000006600000000, 0.0000118500000000, -0.0000769300000000 ] - [ 0.0000000700000000, -0.0000119900000000, -0.0000311500000000 ] - [ 0.0012051000000000, -0.0000244700000000, -0.0000526700000000 ] - [ -0.0004802800000000, 0.0000033400000000, -0.0000588500000000 ] - [ -0.0016301800000000, 0.0016264600000000, 0.0027659800000000 ] - [ -0.0015949800000000, -0.0016273400000000, -0.0029271300000000 ] - [ -0.0001026800000000, -0.0000003700000000, -0.0000592400000000 ] - [ 0.0001452200000000, -0.0000001000000000, -0.0000688800000000 ] - [ 0.0000004100000000, -0.0000600500000000, -0.0000352100000000 ] - [ 0.0000007400000000, 0.0000590800000000, -0.0000954400000000 ] - [ 0.0000068600000000, 0.0002092900000000, -0.0003470600000000 ] - [ 0.0000042900000000, -0.0002088300000000, 0.0001223400000000 ] - [ 0.0003676800000000, -0.0000003600000000, -0.0001069600000000 ] - [ -0.0004261500000000, -0.0000022000000000, -0.0001079700000000 ] - [ 0.0008337900000000, -0.0006716600000000, -0.0011236200000000 ] - [ 0.0008233700000000, 0.0006732000000000, 0.0009037700000000 ] - [ -0.0003361600000000, 0.0000059900000000, -0.0001167400000000 ] - [ 0.0000614300000000, -0.0000030300000000, -0.0001125500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0014120300000000 ] - [ 0.0000000000000000, -0.0002701000000000, 0.0000481200000000 ] - [ 0.0002339100000000, 0.0001350500000000, 0.0000481200000000 ] - [ -0.0002339100000000, 0.0001350500000000, 0.0000481200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002588400000000 ] - [ 0.0000000000000000, 0.0000741900000000, 0.0001690900000000 ] - [ -0.0000642500000000, -0.0000371000000000, 0.0001690900000000 ] - [ 0.0000642500000000, -0.0000371000000000, 0.0001690900000000 ] - [ 0.0000000000000000, -0.0002956600000000, 0.0013258500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003879000000000 ] - [ -0.0002560500000000, 0.0001478300000000, 0.0013258500000000 ] - [ 0.0002560500000000, 0.0001478300000000, 0.0013258500000000 ] - [ 0.0000000000000000, 0.0000190100000000, 0.0001523100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001019700000000 ] - [ 0.0000164600000000, -0.0000095000000000, 0.0001523100000000 ] - [ -0.0000164600000000, -0.0000095000000000, 0.0001523100000000 ] - [ 0.0015955900000000, -0.0009212100000000, -0.0023120000000000 ] - [ -0.0015955900000000, -0.0009212100000000, -0.0023120000000000 ] - [ 0.0000000000000000, 0.0018424200000000, -0.0023120000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009430100000000 ] - [ -0.0000101500000000, 0.0000058600000000, 0.0001194200000000 ] - [ 0.0000101500000000, 0.0000058600000000, 0.0001194200000000 ] - [ 0.0000000000000000, -0.0000117200000000, 0.0001194200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001441800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4513042800000000 ] - [ 0.0000000000000000, -0.0001711300000000, -0.0002902900000000 ] - [ 0.0001482000000000, 0.0000855700000000, -0.0002902900000000 ] - [ -0.0001482000000000, 0.0000855700000000, -0.0002902900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000859800000000 ] - [ 0.0000000000000000, 0.0000072800000000, 0.0000664800000000 ] - [ -0.0000063100000000, -0.0000036400000000, 0.0000664800000000 ] - [ 0.0000063100000000, -0.0000036400000000, 0.0000664800000000 ] - [ 0.0000000000000000, 0.0000476300000000, 0.0006539900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000684400000000 ] - [ 0.0000412500000000, -0.0000238200000000, 0.0006539900000000 ] - [ -0.0000412500000000, -0.0000238200000000, 0.0006539900000000 ] - [ 0.0000000000000000, -0.0000255000000000, 0.0000702900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000671400000000 ] - [ -0.0000220900000000, 0.0000127500000000, 0.0000702900000000 ] - [ 0.0000220900000000, 0.0000127500000000, 0.0000702900000000 ] - [ -0.0000233400000000, 0.0000134800000000, 0.0000983600000000 ] - [ 0.0000233400000000, 0.0000134800000000, 0.0000983600000000 ] - [ 0.0000000000000000, -0.0000269500000000, 0.0000983600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000530300000000 ] - [ 0.0000246600000000, -0.0000142400000000, 0.0006497600000000 ] - [ -0.0000246600000000, -0.0000142400000000, 0.0006497600000000 ] - [ 0.0000000000000000, 0.0000284700000000, 0.0006497600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001391400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4491842700000000 ] - [ 0.0000000000000000, 0.0001791200000000, -0.0000213400000000 ] - [ -0.0001551200000000, -0.0000895600000000, -0.0000213400000000 ] - [ 0.0001551200000000, -0.0000895600000000, -0.0000213400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001999400000000 ] - [ 0.0000000000000000, 0.0000037700000000, -0.0001819300000000 ] - [ -0.0000032700000000, -0.0000018900000000, -0.0001819300000000 ] - [ 0.0000032700000000, -0.0000018900000000, -0.0001819300000000 ] - [ 0.0000000000000000, 0.0009426200000000, 0.0008168700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005569100000000 ] - [ 0.0008163300000000, -0.0004713100000000, 0.0008168700000000 ] - [ -0.0008163300000000, -0.0004713100000000, 0.0008168700000000 ] - [ 0.0000000000000000, 0.0000198000000000, -0.0002067100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001900500000000 ] - [ 0.0000171400000000, -0.0000099000000000, -0.0002067100000000 ] - [ -0.0000171400000000, -0.0000099000000000, -0.0002067100000000 ] - [ -0.0000854200000000, 0.0000493200000000, -0.0002257700000000 ] - [ 0.0000854200000000, 0.0000493200000000, -0.0002257700000000 ] - [ 0.0000000000000000, -0.0000986300000000, -0.0002257700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003409300000000 ] - [ -0.0003413800000000, 0.0001971000000000, -0.0004449900000000 ] - [ 0.0003413800000000, 0.0001971000000000, -0.0004449900000000 ] - [ 0.0000000000000000, -0.0003941900000000, -0.0004449900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004263900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0013846600000000 ] - [ 0.0000000000000000, 0.0002656100000000, -0.0000423300000000 ] - [ -0.0002300300000000, -0.0001328100000000, -0.0000423300000000 ] - [ 0.0002300300000000, -0.0001328100000000, -0.0000423300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002779400000000 ] - [ 0.0000000000000000, -0.0000792200000000, -0.0001633200000000 ] - [ 0.0000686000000000, 0.0000396100000000, -0.0001633200000000 ] - [ -0.0000686000000000, 0.0000396100000000, -0.0001633200000000 ] - [ 0.0000000000000000, 0.0003128300000000, -0.0012980800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003653100000000 ] - [ 0.0002709200000000, -0.0001564100000000, -0.0012980800000000 ] - [ -0.0002709200000000, -0.0001564100000000, -0.0012980800000000 ] - [ 0.0000000000000000, -0.0000188200000000, -0.0001191200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000691800000000 ] - [ -0.0000163000000000, 0.0000094100000000, -0.0001191200000000 ] - [ 0.0000163000000000, 0.0000094100000000, -0.0001191200000000 ] - [ -0.0016325600000000, 0.0009425600000000, 0.0022440300000000 ] - [ 0.0016325600000000, 0.0009425600000000, 0.0022440300000000 ] - [ 0.0000000000000000, -0.0018851200000000, 0.0022440300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009036800000000 ] - [ 0.0000081400000000, -0.0000047000000000, -0.0001242500000000 ] - [ -0.0000081400000000, -0.0000047000000000, -0.0001242500000000 ] - [ 0.0000000000000000, 0.0000094000000000, -0.0001242500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001465800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4864317400000000 ] - [ 0.0000000000000000, 0.0001674700000000, 0.0004052400000000 ] - [ -0.0001450300000000, -0.0000837400000000, 0.0004052400000000 ] - [ 0.0001450300000000, -0.0000837400000000, 0.0004052400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000526100000000 ] - [ 0.0000000000000000, -0.0000077900000000, 0.0000372400000000 ] - [ 0.0000067400000000, 0.0000038900000000, 0.0000372400000000 ] - [ -0.0000067400000000, 0.0000038900000000, 0.0000372400000000 ] - [ 0.0000000000000000, -0.0000377700000000, -0.0005113800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000000800000000 ] - [ -0.0000327100000000, 0.0000188800000000, -0.0005113800000000 ] - [ 0.0000327100000000, 0.0000188800000000, -0.0005113800000000 ] - [ 0.0000000000000000, 0.0000246300000000, 0.0000397300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000646300000000 ] - [ 0.0000213300000000, -0.0000123100000000, 0.0000397300000000 ] - [ -0.0000213300000000, -0.0000123100000000, 0.0000397300000000 ] - [ 0.0000223200000000, -0.0000128900000000, 0.0000683200000000 ] - [ -0.0000223200000000, -0.0000128900000000, 0.0000683200000000 ] - [ 0.0000000000000000, 0.0000257800000000, 0.0000683200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000511200000000 ] - [ -0.0000351700000000, 0.0000203100000000, -0.0005197500000000 ] - [ 0.0000351700000000, 0.0000203100000000, -0.0005197500000000 ] - [ 0.0000000000000000, -0.0000406100000000, -0.0005197500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000750200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4841763300000000 ] - [ 0.0000000000000000, -0.0001733100000000, -0.0000640100000000 ] - [ 0.0001500900000000, 0.0000866500000000, -0.0000640100000000 ] - [ -0.0001500900000000, 0.0000866500000000, -0.0000640100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000711700000000 ] - [ 0.0000000000000000, -0.0000047000000000, 0.0001089300000000 ] - [ 0.0000040700000000, 0.0000023500000000, 0.0001089300000000 ] - [ -0.0000040700000000, 0.0000023500000000, 0.0001089300000000 ] - [ 0.0000000000000000, -0.0009332200000000, -0.0009381000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005805100000000 ] - [ -0.0008081900000000, 0.0004666100000000, -0.0009381000000000 ] - [ 0.0008081900000000, 0.0004666100000000, -0.0009381000000000 ] - [ 0.0000000000000000, -0.0000201200000000, 0.0000947500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000311100000000 ] - [ -0.0000174300000000, 0.0000100600000000, 0.0000947500000000 ] - [ 0.0000174300000000, 0.0000100600000000, 0.0000947500000000 ] - [ 0.0000821300000000, -0.0000474200000000, -0.0000109600000000 ] - [ -0.0000821300000000, -0.0000474200000000, -0.0000109600000000 ] - [ 0.0000000000000000, 0.0000948400000000, -0.0000109600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001984100000000 ] - [ 0.0003524300000000, -0.0002034700000000, 0.0002670100000000 ] - [ -0.0003524300000000, -0.0002034700000000, 0.0002670100000000 ] - [ 0.0000000000000000, 0.0004069500000000, 0.0002670100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001432200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010705600000000, 0.0000035600000000, -0.0000006300000000 ] - [ -0.0009547000000000, 0.0000028600000000, 0.0000013700000000 ] - [ 0.0000158300000000, 0.0005588400000000, 0.0002129100000000 ] - [ 0.0000145400000000, -0.0005608200000000, -0.0002059700000000 ] - [ 0.0008647400000000, 0.0000019800000000, 0.0000084800000000 ] - [ -0.0008144500000000, 0.0000014300000000, 0.0000030100000000 ] - [ 0.0000051300000000, 0.0004731800000000, 0.0000950400000000 ] - [ 0.0000030400000000, -0.0004720700000000, -0.0000914000000000 ] - [ 0.0030763700000000, 0.0000037500000000, 0.0000069900000000 ] - [ -0.0012967800000000, 0.0000072800000000, 0.0000161900000000 ] - [ 0.0062161600000000, -0.0017983700000000, 0.0007182200000000 ] - [ 0.0065689000000000, 0.0020319300000000, -0.0009152100000000 ] - [ 0.0000624200000000, 0.0000001500000000, 0.0000145800000000 ] - [ -0.0000617700000000, 0.0000005000000000, 0.0000157100000000 ] - [ 0.0000010900000000, 0.0000348800000000, 0.0001318000000000 ] - [ 0.0000020800000000, -0.0000355300000000, -0.0001019400000000 ] - [ -0.0013990400000000, 0.0029968300000000, -0.0029023500000000 ] - [ -0.0015085400000000, -0.0030382000000000, 0.0029772900000000 ] - [ 0.0037728500000000, 0.0000124400000000, 0.0000128900000000 ] - [ -0.0013669100000000, -0.0000065800000000, -0.0000050700000000 ] - [ 0.0000013400000000, 0.0000232000000000, 0.0001476500000000 ] - [ 0.0000045200000000, -0.0000242800000000, -0.0001532300000000 ] - [ 0.0000439800000000, -0.0000009200000000, -0.0000033500000000 ] - [ -0.0000419900000000, 0.0000006900000000, -0.0000025000000000 ] - [ 0.0061891200000000, -0.0000167500000000, -0.0023335100000000 ] - [ -0.0017729100000000, 0.0000009500000000, 0.0000401700000000 ] - [ -0.0001786200000000, 0.0009209400000000, -0.0000903300000000 ] - [ -0.0001776300000000, -0.0009205200000000, 0.0002236600000000 ] - [ 0.0000203600000000, 0.0000010700000000, 0.0000598100000000 ] - [ -0.0000214100000000, 0.0000007600000000, 0.0000528700000000 ] - [ -0.0000006000000000, 0.0000118400000000, 0.0000524700000000 ] - [ -0.0000011400000000, -0.0000119000000000, 0.0000446100000000 ] - [ -0.0003376000000000, 0.0000048300000000, 0.0000651600000000 ] - [ 0.0000595800000000, 0.0000006500000000, 0.0000162500000000 ] - [ 0.0008282000000000, -0.0006712900000000, -0.0002702400000000 ] - [ 0.0008256200000000, 0.0006734300000000, 0.0004051700000000 ] - [ 0.0003666400000000, 0.0000009000000000, 0.0000287800000000 ] - [ -0.0004285100000000, 0.0000010200000000, 0.0000633000000000 ] - [ 0.0000036200000000, 0.0002094800000000, -0.0000105800000000 ] - [ 0.0000042100000000, -0.0002093500000000, 0.0001188800000000 ] - [ -0.0000011100000000, -0.0000589300000000, 0.0000996700000000 ] - [ -0.0000006300000000, 0.0000599700000000, 0.0000669500000000 ] - [ -0.0001038300000000, 0.0000002900000000, 0.0000557800000000 ] - [ 0.0001435000000000, 0.0000006200000000, 0.0000652200000000 ] - [ -0.0016047700000000, 0.0016236400000000, 0.0008925800000000 ] - [ -0.0016238800000000, -0.0016305400000000, -0.0007390400000000 ] - [ 0.0012040500000000, 0.0000013600000000, 0.0000608300000000 ] - [ -0.0004818500000000, -0.0000015300000000, 0.0000817400000000 ] - [ -0.0333363900000000, -0.0002188800000000, 0.0024737100000000 ] - [ 0.0100120800000000, 0.0000030000000000, -0.0000323900000000 ] - [ 0.0012951600000000, -0.0050346900000000, 0.0000970600000000 ] - [ 0.0012948600000000, 0.0050287200000000, -0.0002061000000000 ] - [ -0.0000579600000000, -0.0000009600000000, -0.0000536500000000 ] - [ 0.0000590900000000, -0.0000007300000000, -0.0000458700000000 ] - [ 0.0000023500000000, -0.0000323800000000, 0.0000039900000000 ] - [ 0.0000025000000000, 0.0000333800000000, -0.0000718700000000 ] - [ -0.0012129200000000, -0.0000034500000000, -0.0000805000000000 ] - [ 0.0007761100000000, -0.0000045300000000, -0.0000051800000000 ] - [ 0.0010729500000000, -0.0013134700000000, -0.0039385500000000 ] - [ 0.0010783400000000, 0.0013293400000000, 0.0038350300000000 ] - [ -0.0003786000000000, -0.0000002300000000, -0.0000255000000000 ] - [ 0.0004394500000000, -0.0000000400000000, -0.0000707300000000 ] - [ -0.0000034400000000, -0.0002165500000000, 0.0000612000000000 ] - [ -0.0000035500000000, 0.0002165100000000, -0.0001693200000000 ] - [ -0.0000046400000000, -0.0002173800000000, 0.0001226200000000 ] - [ -0.0000016500000000, 0.0002168800000000, -0.0003473000000000 ] - [ -0.0003792200000000, -0.0000010400000000, -0.0000769900000000 ] - [ 0.0004404300000000, 0.0000007500000000, -0.0000910300000000 ] - [ 0.0010758000000000, -0.0013216200000000, -0.0015669400000000 ] - [ 0.0010764200000000, 0.0013217100000000, 0.0013702000000000 ] - [ -0.0012134800000000, 0.0000059700000000, -0.0000936600000000 ] - [ 0.0007765100000000, 0.0000019800000000, -0.0001188800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0013653200000000 ] - [ 0.0000000000000000, 0.0004921000000000, -0.0009092700000000 ] - [ -0.0004261700000000, -0.0002460500000000, -0.0009092700000000 ] - [ 0.0004261700000000, -0.0002460500000000, -0.0009092700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033522800000000 ] - [ 0.0000000000000000, 0.0004926500000000, -0.0005975100000000 ] - [ -0.0004266500000000, -0.0002463200000000, -0.0005975100000000 ] - [ 0.0004266500000000, -0.0002463200000000, -0.0005975100000000 ] - [ 0.0000000000000000, 0.0045486500000000, 0.0063405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023830400000000 ] - [ 0.0039392500000000, -0.0022743300000000, 0.0063405800000000 ] - [ -0.0039392500000000, -0.0022743300000000, 0.0063405800000000 ] - [ 0.0000000000000000, -0.0000568300000000, -0.0012023800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011110800000000 ] - [ -0.0000492100000000, 0.0000284100000000, -0.0012023800000000 ] - [ 0.0000492100000000, 0.0000284100000000, -0.0012023800000000 ] - [ -0.0025330100000000, 0.0014624300000000, 0.0013020900000000 ] - [ 0.0025330100000000, 0.0014624300000000, 0.0013020900000000 ] - [ 0.0000000000000000, -0.0029248700000000, 0.0013020900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018452500000000 ] - [ -0.0000404800000000, 0.0000233700000000, -0.0012425800000000 ] - [ 0.0000404800000000, 0.0000233700000000, -0.0012425800000000 ] - [ 0.0000000000000000, -0.0000467400000000, -0.0012425800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010625400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4841816100000000 ] - [ 0.0000000000000000, 0.0001132300000000, 0.0000843700000000 ] - [ -0.0000980600000000, -0.0000566200000000, 0.0000843700000000 ] - [ 0.0000980600000000, -0.0000566200000000, 0.0000843700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000694200000000 ] - [ 0.0000000000000000, 0.0000244700000000, -0.0000801900000000 ] - [ -0.0000211900000000, -0.0000122400000000, -0.0000801900000000 ] - [ 0.0000211900000000, -0.0000122400000000, -0.0000801900000000 ] - [ 0.0000000000000000, -0.0011677500000000, -0.0002897700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002277800000000 ] - [ -0.0010113000000000, 0.0005838700000000, -0.0002897700000000 ] - [ 0.0010113000000000, 0.0005838700000000, -0.0002897700000000 ] - [ 0.0000000000000000, -0.0002709600000000, -0.0000431200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002034900000000 ] - [ -0.0002346600000000, 0.0001354800000000, -0.0000431200000000 ] - [ 0.0002346600000000, 0.0001354800000000, -0.0000431200000000 ] - [ 0.0000333400000000, -0.0000192500000000, -0.0000694200000000 ] - [ -0.0000333400000000, -0.0000192500000000, -0.0000694200000000 ] - [ 0.0000000000000000, 0.0000384900000000, -0.0000694200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000331300000000 ] - [ 0.0028491400000000, -0.0016449500000000, 0.0009483100000000 ] - [ -0.0028491400000000, -0.0016449500000000, 0.0009483100000000 ] - [ 0.0000000000000000, 0.0032899100000000, 0.0009483100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006520900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.5137055800000000 ] - [ 0.0000000000000000, -0.0001686200000000, -0.0033994800000000 ] - [ 0.0001460300000000, 0.0000843100000000, -0.0033994800000000 ] - [ -0.0001460300000000, 0.0000843100000000, -0.0033994800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012247000000000 ] - [ 0.0000000000000000, -0.0000589500000000, 0.0012953100000000 ] - [ 0.0000510500000000, 0.0000294700000000, 0.0012953100000000 ] - [ -0.0000510500000000, 0.0000294700000000, 0.0012953100000000 ] - [ 0.0000000000000000, -0.0017161100000000, 0.0025767700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004203100000000 ] - [ -0.0014861900000000, 0.0008580500000000, 0.0025767700000000 ] - [ 0.0014861900000000, 0.0008580500000000, 0.0025767700000000 ] - [ 0.0000000000000000, 0.0002672900000000, 0.0011749900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015788100000000 ] - [ 0.0002314800000000, -0.0001336400000000, 0.0011749900000000 ] - [ -0.0002314800000000, -0.0001336400000000, 0.0011749900000000 ] - [ 0.0001364900000000, -0.0000788000000000, 0.0011371900000000 ] - [ -0.0001364900000000, -0.0000788000000000, 0.0011371900000000 ] - [ 0.0000000000000000, 0.0001576000000000, 0.0011371900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015500700000000 ] - [ -0.0038635500000000, 0.0022306200000000, 0.0025106900000000 ] - [ 0.0038635500000000, 0.0022306200000000, 0.0025106900000000 ] - [ 0.0000000000000000, -0.0044612400000000, 0.0025106900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004743800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0013412700000000 ] - [ 0.0000000000000000, -0.0004915200000000, 0.0009128200000000 ] - [ 0.0004256700000000, 0.0002457600000000, 0.0009128200000000 ] - [ -0.0004256700000000, 0.0002457600000000, 0.0009128200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033571600000000 ] - [ 0.0000000000000000, -0.0004923100000000, 0.0005989100000000 ] - [ 0.0004263500000000, 0.0002461500000000, 0.0005989100000000 ] - [ -0.0004263500000000, 0.0002461500000000, 0.0005989100000000 ] - [ 0.0000000000000000, -0.0046752700000000, -0.0062981900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023522400000000 ] - [ -0.0040489000000000, 0.0023376400000000, -0.0062981900000000 ] - [ 0.0040489000000000, 0.0023376400000000, -0.0062981900000000 ] - [ 0.0000000000000000, 0.0000568800000000, 0.0012276800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011365400000000 ] - [ 0.0000492600000000, -0.0000284400000000, 0.0012276800000000 ] - [ -0.0000492600000000, -0.0000284400000000, 0.0012276800000000 ] - [ 0.0025290500000000, -0.0014601500000000, -0.0012619600000000 ] - [ -0.0025290500000000, -0.0014601500000000, -0.0012619600000000 ] - [ 0.0000000000000000, 0.0029203000000000, -0.0012619600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018409100000000 ] - [ 0.0000397400000000, -0.0000229400000000, 0.0012309500000000 ] - [ -0.0000397400000000, -0.0000229400000000, 0.0012309500000000 ] - [ 0.0000000000000000, 0.0000458800000000, 0.0012309500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010513300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4491841200000000 ] - [ 0.0000000000000000, -0.0001136600000000, 0.0000531000000000 ] - [ 0.0000984300000000, 0.0000568300000000, 0.0000531000000000 ] - [ -0.0000984300000000, 0.0000568300000000, 0.0000531000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002053900000000 ] - [ 0.0000000000000000, -0.0000245900000000, 0.0002085000000000 ] - [ 0.0000212900000000, 0.0000122900000000, 0.0002085000000000 ] - [ -0.0000212900000000, 0.0000122900000000, 0.0002085000000000 ] - [ 0.0000000000000000, 0.0011704200000000, 0.0004324700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003479000000000 ] - [ 0.0010136100000000, -0.0005852100000000, 0.0004324700000000 ] - [ -0.0010136100000000, -0.0005852100000000, 0.0004324700000000 ] - [ 0.0000000000000000, 0.0002712100000000, 0.0001701900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003369200000000 ] - [ 0.0002348700000000, -0.0001356000000000, 0.0001701900000000 ] - [ -0.0002348700000000, -0.0001356000000000, 0.0001701900000000 ] - [ -0.0000332400000000, 0.0000191900000000, 0.0002368300000000 ] - [ 0.0000332400000000, 0.0000191900000000, 0.0002368300000000 ] - [ 0.0000000000000000, -0.0000383800000000, 0.0002368300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001893200000000 ] - [ -0.0028485600000000, 0.0016446200000000, -0.0008031300000000 ] - [ 0.0028485600000000, 0.0016446200000000, -0.0008031300000000 ] - [ 0.0000000000000000, -0.0032892300000000, -0.0008031300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004733500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4785830800000000 ] - [ 0.0000000000000000, 0.0001700000000000, 0.0032801100000000 ] - [ -0.0001472300000000, -0.0000850000000000, 0.0032801100000000 ] - [ 0.0001472300000000, -0.0000850000000000, 0.0032801100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013273200000000 ] - [ 0.0000000000000000, 0.0000585500000000, -0.0013902800000000 ] - [ -0.0000507100000000, -0.0000292800000000, -0.0013902800000000 ] - [ 0.0000507100000000, -0.0000292800000000, -0.0013902800000000 ] - [ 0.0000000000000000, 0.0016662900000000, -0.0026968800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002964700000000 ] - [ 0.0014430500000000, -0.0008331400000000, -0.0026968800000000 ] - [ -0.0014430500000000, -0.0008331400000000, -0.0026968800000000 ] - [ 0.0000000000000000, -0.0002677500000000, -0.0012941700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017068300000000 ] - [ -0.0002318700000000, 0.0001338700000000, -0.0012941700000000 ] - [ 0.0002318700000000, 0.0001338700000000, -0.0012941700000000 ] - [ -0.0001364900000000, 0.0000788000000000, -0.0013529800000000 ] - [ 0.0001364900000000, 0.0000788000000000, -0.0013529800000000 ] - [ 0.0000000000000000, -0.0001576100000000, -0.0013529800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017543500000000 ] - [ 0.0038881600000000, -0.0022448300000000, -0.0027396000000000 ] - [ -0.0038881600000000, -0.0022448300000000, -0.0027396000000000 ] - [ 0.0000000000000000, 0.0044896600000000, -0.0027396000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002506100000000 ]