# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43f3bbe0-d9b6-4e90-9456-0275b7334998/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 HgF2 / P4_2/mnm (136) / materials id 974603](https://mdr.nims.go.jp/datasets/29361667-2042-45b3-ac0c-00c67501ea88) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.087745780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.087745780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.852598140000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: F # 3 coordinates: [ 0.300469220000000, 0.300469220000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.699530780000000, 0.699530780000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.800469220000000, 0.199530780000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.199530780000000, 0.800469220000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.196550701084754, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.196550701084754, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.259565094427419 ] # c*unit_cell: lattice: - [ 5.087745780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 5.087745780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.852598140000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.300469220000000, 0.300469220000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.699530780000000, 0.699530780000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.800469220000000, 0.199530780000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.199530780000000, 0.800469220000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6supercell: lattice: - [ 10.175491559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.175491559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.557794420000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666666666667 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166666666666667 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166666666666667 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.166666666666667 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833333333333333 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.833333333333333 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.833333333333333 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833333333333333 ] mass: 200.590000 reduced_to: 13 - symbol: F # 25 coordinates: [ 0.150234610000000, 0.150234610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.650234610000000, 0.150234610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.150234610000000, 0.650234610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.650234610000000, 0.650234610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.150234610000000, 0.150234610000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 30 coordinates: [ 0.650234610000000, 0.150234610000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 31 coordinates: [ 0.150234610000000, 0.650234610000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 32 coordinates: [ 0.650234610000000, 0.650234610000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.150234610000000, 0.150234610000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 34 coordinates: [ 0.650234610000000, 0.150234610000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 35 coordinates: [ 0.150234610000000, 0.650234610000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 36 coordinates: [ 0.650234610000000, 0.650234610000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 37 coordinates: [ 0.349765390000000, 0.349765390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.849765390000000, 0.349765390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.349765390000000, 0.849765390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.849765390000000, 0.849765390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.349765390000000, 0.349765390000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 42 coordinates: [ 0.849765390000000, 0.349765390000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 43 coordinates: [ 0.349765390000000, 0.849765390000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 44 coordinates: [ 0.849765390000000, 0.849765390000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 45 coordinates: [ 0.349765390000000, 0.349765390000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 46 coordinates: [ 0.849765390000000, 0.349765390000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 47 coordinates: [ 0.349765390000000, 0.849765390000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 48 coordinates: [ 0.849765390000000, 0.849765390000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 49 coordinates: [ 0.400234610000000, 0.099765390000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.900234610000000, 0.099765390000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.400234610000000, 0.599765390000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.900234610000000, 0.599765390000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.400234610000000, 0.099765390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.900234610000000, 0.099765390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.400234610000000, 0.599765390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.900234610000000, 0.599765390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.400234610000000, 0.099765390000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 58 coordinates: [ 0.900234610000000, 0.099765390000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 59 coordinates: [ 0.400234610000000, 0.599765390000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 60 coordinates: [ 0.900234610000000, 0.599765390000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 61 coordinates: [ 0.099765390000000, 0.400234610000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.599765390000000, 0.400234610000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.099765390000000, 0.900234610000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.599765390000000, 0.900234610000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.099765390000000, 0.400234610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 66 coordinates: [ 0.599765390000000, 0.400234610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 67 coordinates: [ 0.099765390000000, 0.900234610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 68 coordinates: [ 0.599765390000000, 0.900234610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 69 coordinates: [ 0.099765390000000, 0.400234610000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 70 coordinates: [ 0.599765390000000, 0.400234610000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 71 coordinates: [ 0.099765390000000, 0.900234610000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 72 coordinates: [ 0.599765390000000, 0.900234610000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Hg) - [ 2.461965280000000, 0.357221330000000, 0.000000000000000 ] - [ 0.357221330000000, 2.461965290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.512702590000000 ]- # 2 (Hg) - [ 2.461965290000000, -0.357221330000000, 0.000000000000000 ] - [ -0.357221330000000, 2.461965280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.512702590000000 ]- # 3 (F) - [ -1.230982640000000, -0.597286690000000, 0.000000000000000 ] - [ -0.597286690000000, -1.230982640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.256351300000000 ]- # 4 (F) - [ -1.230982640000000, -0.597286690000000, 0.000000000000000 ] - [ -0.597286690000000, -1.230982640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.256351300000000 ]- # 5 (F) - [ -1.230982640000000, 0.597286690000000, 0.000000000000000 ] - [ 0.597286690000000, -1.230982640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.256351300000000 ]- # 6 (F) - [ -1.230982640000000, 0.597286690000000, 0.000000000000000 ] - [ 0.597286690000000, -1.230982640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.256351300000000 ]dielectric_constant: - [ 3.641232380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.641232380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.901366890000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1046338900000000, -0.0650300100000000, 0.0000000000000000 ] - [ 0.0070724400000000, 0.0007062000000000, 0.0000000000000000 ] - [ -0.0038122200000000, 0.0007057300000000, 0.0000000000000000 ] - [ 0.0028107100000000, 0.0011954500000000, 0.0000000000000000 ] - [ -0.0052833600000000, 0.0021786800000000, -0.0000109000000000 ] - [ 0.0022646700000000, -0.0000732600000000, 0.0000018900000000 ] - [ -0.0018188200000000, -0.0000733000000000, -0.0000032200000000 ] - [ 0.0011879100000000, 0.0001426500000000, 0.0000014500000000 ] - [ -0.0052833600000000, 0.0021786800000000, 0.0000109000000000 ] - [ 0.0022646700000000, -0.0000732600000000, -0.0000018900000000 ] - [ -0.0018188200000000, -0.0000733000000000, 0.0000032200000000 ] - [ 0.0011879100000000, 0.0001426500000000, -0.0000014500000000 ] - [ 0.0035743500000000, 0.0047442000000000, 0.0067280100000000 ] - [ 0.0035816100000000, -0.0047243300000000, -0.0019796400000000 ] - [ 0.0035664000000000, -0.0047363000000000, 0.0019998600000000 ] - [ 0.0035735500000000, 0.0047160300000000, -0.0067098500000000 ] - [ 0.0001768700000000, 0.0002516600000000, 0.0000000000000000 ] - [ 0.0001810100000000, -0.0002522200000000, 0.0000000000000000 ] - [ 0.0001766200000000, -0.0002520400000000, 0.0000000000000000 ] - [ 0.0001802600000000, 0.0002525100000000, 0.0000000000000000 ] - [ 0.0035743500000000, 0.0047442000000000, -0.0067280100000000 ] - [ 0.0035816100000000, -0.0047243300000000, 0.0019796400000000 ] - [ 0.0035664000000000, -0.0047363000000000, -0.0019998600000000 ] - [ 0.0035735500000000, 0.0047160300000000, 0.0067098500000000 ] - [ 0.0378586200000000, 0.0352525700000000, 0.0000000000000000 ] - [ -0.0034391600000000, -0.0000054200000000, 0.0000000000000000 ] - [ 0.0008582000000000, 0.0012984600000000, 0.0000000000000000 ] - [ -0.0024104700000000, -0.0021359000000000, 0.0000000000000000 ] - [ 0.0005118500000000, -0.0003032700000000, -0.0010292500000000 ] - [ -0.0013319800000000, -0.0006903800000000, 0.0007709500000000 ] - [ 0.0001956600000000, 0.0003013800000000, -0.0007121200000000 ] - [ -0.0007470300000000, -0.0006113200000000, 0.0002529000000000 ] - [ 0.0005118500000000, -0.0003032700000000, 0.0010292500000000 ] - [ -0.0013319800000000, -0.0006903800000000, -0.0007709500000000 ] - [ 0.0001956600000000, 0.0003013800000000, 0.0007121200000000 ] - [ -0.0007470300000000, -0.0006113200000000, -0.0002529000000000 ] - [ -0.0016584200000000, -0.0013873500000000, 0.0000000000000000 ] - [ 0.0015992000000000, 0.0020402200000000, 0.0000000000000000 ] - [ -0.0027064400000000, 0.0007570100000000, 0.0000000000000000 ] - [ 0.0373631200000000, 0.0341802900000000, 0.0000000000000000 ] - [ -0.0000004800000000, 0.0001341500000000, -0.0002557400000000 ] - [ 0.0009417000000000, 0.0010493700000000, 0.0007143000000000 ] - [ -0.0005816900000000, 0.0000589300000000, -0.0007720700000000 ] - [ 0.0012492600000000, 0.0004366700000000, 0.0010276300000000 ] - [ -0.0000004800000000, 0.0001341500000000, 0.0002557400000000 ] - [ 0.0009417000000000, 0.0010493700000000, -0.0007143000000000 ] - [ -0.0005816900000000, 0.0000589300000000, 0.0007720700000000 ] - [ 0.0012492600000000, 0.0004366700000000, -0.0010276300000000 ] - [ -0.0032721300000000, 0.0015725900000000, -0.0007560300000000 ] - [ 0.0033748900000000, -0.0021394900000000, -0.0043613000000000 ] - [ -0.0009858100000000, 0.0005737500000000, -0.0001058000000000 ] - [ 0.0016342900000000, -0.0017124900000000, 0.0006807000000000 ] - [ -0.0008429800000000, 0.0005404100000000, 0.0000000000000000 ] - [ -0.0000364400000000, 0.0002999900000000, 0.0000000000000000 ] - [ -0.0008465900000000, 0.0006838300000000, 0.0000000000000000 ] - [ 0.0000571000000000, 0.0001436300000000, 0.0000000000000000 ] - [ -0.0032721300000000, 0.0015725900000000, 0.0007560300000000 ] - [ 0.0033748900000000, -0.0021394900000000, 0.0043613000000000 ] - [ -0.0009858100000000, 0.0005737500000000, 0.0001058000000000 ] - [ 0.0016342900000000, -0.0017124900000000, -0.0006807000000000 ] - [ 0.0023780200000000, -0.0024557100000000, -0.0006804900000000 ] - [ -0.0002384800000000, -0.0001761500000000, 0.0001041900000000 ] - [ 0.0041215200000000, -0.0030116300000000, 0.0045512600000000 ] - [ -0.0025262300000000, 0.0008352500000000, 0.0007479400000000 ] - [ 0.0008046100000000, -0.0006033200000000, 0.0000000000000000 ] - [ -0.0001018700000000, -0.0000614100000000, 0.0000000000000000 ] - [ 0.0007084700000000, -0.0004472500000000, 0.0000000000000000 ] - [ -0.0000980900000000, -0.0002050500000000, 0.0000000000000000 ] - [ 0.0023780200000000, -0.0024557100000000, 0.0006804900000000 ] - [ -0.0002384800000000, -0.0001761500000000, -0.0001041900000000 ] - [ 0.0041215200000000, -0.0030116300000000, -0.0045512600000000 ] - [ -0.0025262300000000, 0.0008352500000000, -0.0007479400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000000000000000, 0.0000000000000000, -0.0782988900000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0015788400000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0015788400000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0008361900000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0132685900000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0007738100000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0007738100000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0003885700000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0131208600000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0007955600000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0007955600000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0003953100000000 ] - [ 0.0019785600000000, 0.0019785600000000, -0.0009672600000000 ] - [ -0.0067444600000000, 0.0067444600000000, -0.0009199300000000 ] - [ 0.0067444600000000, -0.0067444600000000, -0.0009199300000000 ] - [ -0.0019785600000000, -0.0019785600000000, -0.0009672600000000 ] - [ 0.0000050600000000, 0.0000050600000000, 0.0023896800000000 ] - [ -0.0000048500000000, 0.0000048500000000, 0.0023893400000000 ] - [ 0.0000048500000000, -0.0000048500000000, 0.0023893400000000 ] - [ -0.0000050600000000, -0.0000050600000000, 0.0023896800000000 ] - [ -0.0020007400000000, -0.0020007400000000, -0.0008676200000000 ] - [ 0.0066944400000000, -0.0066944400000000, -0.0009144600000000 ] - [ -0.0066944400000000, 0.0066944400000000, -0.0009144600000000 ] - [ 0.0020007400000000, 0.0020007400000000, -0.0008676200000000 ] - [ -0.0003380400000000, -0.0003380400000000, 0.0031575800000000 ] - [ -0.0003630100000000, -0.0003639500000000, 0.0032124100000000 ] - [ -0.0003639500000000, -0.0003630100000000, 0.0032124100000000 ] - [ -0.0003877800000000, -0.0003877800000000, 0.0004952500000000 ] - [ -0.0024073400000000, -0.0024073400000000, -0.0015129400000000 ] - [ 0.0010374400000000, 0.0002463100000000, -0.0016165300000000 ] - [ 0.0002463100000000, 0.0010374400000000, -0.0016165300000000 ] - [ 0.0000272500000000, 0.0000272500000000, -0.0003304800000000 ] - [ 0.0016331100000000, 0.0016331100000000, -0.0015158500000000 ] - [ -0.0017710200000000, -0.0009872100000000, -0.0016135600000000 ] - [ -0.0009872100000000, -0.0017710200000000, -0.0016135600000000 ] - [ -0.0007692400000000, -0.0007692400000000, -0.0003342300000000 ] - [ 0.0003877800000000, 0.0003877800000000, 0.0004952500000000 ] - [ 0.0003639500000000, 0.0003630100000000, 0.0032124100000000 ] - [ 0.0003630100000000, 0.0003639500000000, 0.0032124100000000 ] - [ 0.0003380400000000, 0.0003380400000000, 0.0031575800000000 ] - [ -0.0000272500000000, -0.0000272500000000, -0.0003304800000000 ] - [ -0.0002463100000000, -0.0010374400000000, -0.0016165300000000 ] - [ -0.0010374400000000, -0.0002463100000000, -0.0016165300000000 ] - [ 0.0024073400000000, 0.0024073400000000, -0.0015129400000000 ] - [ 0.0007692400000000, 0.0007692400000000, -0.0003342300000000 ] - [ 0.0009872100000000, 0.0017710200000000, -0.0016135600000000 ] - [ 0.0017710200000000, 0.0009872100000000, -0.0016135600000000 ] - [ -0.0016331100000000, -0.0016331100000000, -0.0015158500000000 ] - [ -0.0005177400000000, -0.0001330100000000, 0.0005013200000000 ] - [ -0.0042882000000000, 0.0042882000000000, 0.0139639500000000 ] - [ 0.0002332900000000, -0.0002332900000000, 0.0002768100000000 ] - [ 0.0001330100000000, 0.0005177400000000, 0.0005013200000000 ] - [ -0.0003749500000000, 0.0003736400000000, -0.0010035300000000 ] - [ -0.0003686200000000, 0.0003686200000000, -0.0022816100000000 ] - [ -0.0003736800000000, 0.0003736800000000, -0.0005309800000000 ] - [ -0.0003736400000000, 0.0003749500000000, -0.0010035300000000 ] - [ -0.0002086800000000, 0.0008605000000000, 0.0004880200000000 ] - [ 0.0031126500000000, -0.0031126500000000, 0.0132866800000000 ] - [ -0.0009787200000000, 0.0009787200000000, 0.0002701700000000 ] - [ -0.0008605000000000, 0.0002086800000000, 0.0004880200000000 ] - [ -0.0001330100000000, -0.0005177400000000, 0.0005013200000000 ] - [ -0.0002332900000000, 0.0002332900000000, 0.0002768100000000 ] - [ 0.0042882000000000, -0.0042882000000000, 0.0139639500000000 ] - [ 0.0005177400000000, 0.0001330100000000, 0.0005013200000000 ] - [ 0.0003736400000000, -0.0003749500000000, -0.0010035300000000 ] - [ 0.0003736800000000, -0.0003736800000000, -0.0005309800000000 ] - [ 0.0003686200000000, -0.0003686200000000, -0.0022816100000000 ] - [ 0.0003749500000000, -0.0003736400000000, -0.0010035300000000 ] - [ 0.0008605000000000, -0.0002086800000000, 0.0004880200000000 ] - [ 0.0009787200000000, -0.0009787200000000, 0.0002701700000000 ] - [ -0.0031126500000000, 0.0031126500000000, 0.0132866800000000 ] - [ 0.0002086800000000, -0.0008605000000000, 0.0004880200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0369996100000000, 0.0339281900000000, 0.0000000000000000 ] - [ -0.0030800100000000, 0.0016768400000000, 0.0000000000000000 ] - [ 0.0012220000000000, 0.0003818000000000, 0.0000000000000000 ] - [ -0.0020410000000000, -0.0017664700000000, 0.0000000000000000 ] - [ 0.0008743300000000, 0.0000673000000000, 0.0020215900000000 ] - [ -0.0009572700000000, 0.0006768900000000, -0.0014059600000000 ] - [ 0.0005652500000000, -0.0003142200000000, -0.0006136200000000 ] - [ -0.0003723900000000, -0.0002369300000000, -0.0003981700000000 ] - [ 0.0008743300000000, 0.0000673000000000, -0.0020215900000000 ] - [ -0.0009572700000000, 0.0006768900000000, 0.0014059600000000 ] - [ 0.0005652500000000, -0.0003142200000000, 0.0006136200000000 ] - [ -0.0003723900000000, -0.0002369300000000, 0.0003981700000000 ] - [ 0.0037630100000000, 0.0026269300000000, 0.0037835300000000 ] - [ -0.0028984800000000, 0.0020791600000000, 0.0001557400000000 ] - [ 0.0020087400000000, -0.0012044500000000, -0.0004949700000000 ] - [ -0.0006161000000000, -0.0001984200000000, -0.0006008300000000 ] - [ 0.0003356400000000, 0.0000734000000000, 0.0000000000000000 ] - [ -0.0004718200000000, 0.0002285100000000, 0.0000000000000000 ] - [ 0.0004310900000000, -0.0001664400000000, 0.0000000000000000 ] - [ -0.0004760500000000, -0.0003098000000000, 0.0000000000000000 ] - [ 0.0037630100000000, 0.0026269300000000, -0.0037835300000000 ] - [ -0.0028984800000000, 0.0020791600000000, -0.0001557400000000 ] - [ 0.0020087400000000, -0.0012044500000000, 0.0004949700000000 ] - [ -0.0006161000000000, -0.0001984200000000, 0.0006008300000000 ] - [ -0.0462182600000000, -0.0400834100000000, 0.0000000000000000 ] - [ 0.0015767200000000, 0.0005625500000000, 0.0000000000000000 ] - [ -0.0000964900000000, 0.0005603400000000, 0.0000000000000000 ] - [ -0.0005424100000000, -0.0006928300000000, 0.0000000000000000 ] - [ -0.0020989700000000, -0.0017473100000000, 0.0008890200000000 ] - [ 0.0007477300000000, 0.0002165700000000, -0.0002628900000000 ] - [ -0.0001701200000000, 0.0002142600000000, -0.0001976400000000 ] - [ -0.0000824700000000, -0.0001478700000000, 0.0000940500000000 ] - [ -0.0020989700000000, -0.0017473100000000, -0.0008890200000000 ] - [ 0.0007477300000000, 0.0002165700000000, 0.0002628900000000 ] - [ -0.0001701200000000, 0.0002142600000000, 0.0001976400000000 ] - [ -0.0000824700000000, -0.0001478700000000, -0.0000940500000000 ] - [ 0.0056916500000000, 0.0065508900000000, 0.0000000000000000 ] - [ 0.0002819100000000, -0.0012046700000000, 0.0000000000000000 ] - [ -0.0005815400000000, -0.0012122000000000, 0.0000000000000000 ] - [ -0.0058803600000000, -0.0047542100000000, 0.0000000000000000 ] - [ 0.0001782200000000, 0.0002705400000000, -0.0000019300000000 ] - [ -0.0000462500000000, -0.0002824400000000, -0.0003694200000000 ] - [ -0.0003492600000000, -0.0002856500000000, -0.0000660300000000 ] - [ 0.0013467500000000, 0.0013898900000000, -0.0001062800000000 ] - [ 0.0001782200000000, 0.0002705400000000, 0.0000019300000000 ] - [ -0.0000462500000000, -0.0002824400000000, 0.0003694200000000 ] - [ -0.0003492600000000, -0.0002856500000000, 0.0000660300000000 ] - [ 0.0013467500000000, 0.0013898900000000, 0.0001062800000000 ] - [ 0.0048893800000000, -0.0036258200000000, 0.0021153300000000 ] - [ 0.0048619700000000, -0.0027126800000000, -0.0068042400000000 ] - [ -0.0004596700000000, 0.0007158700000000, 0.0005447800000000 ] - [ -0.0004587000000000, 0.0005381200000000, -0.0000338100000000 ] - [ -0.0003459000000000, 0.0003180200000000, 0.0000000000000000 ] - [ -0.0003421600000000, 0.0002489500000000, 0.0000000000000000 ] - [ -0.0004605000000000, 0.0005074000000000, 0.0000000000000000 ] - [ -0.0004590300000000, 0.0005251500000000, 0.0000000000000000 ] - [ 0.0048893800000000, -0.0036258200000000, -0.0021153300000000 ] - [ 0.0048619700000000, -0.0027126800000000, 0.0068042400000000 ] - [ -0.0004596700000000, 0.0007158700000000, -0.0005447800000000 ] - [ -0.0004587000000000, 0.0005381200000000, 0.0000338100000000 ] - [ -0.0031181500000000, 0.0027150800000000, 0.0005235100000000 ] - [ 0.0009695700000000, -0.0005376300000000, 0.0004871500000000 ] - [ -0.0031162300000000, 0.0036132900000000, -0.0046817300000000 ] - [ 0.0009714600000000, -0.0007181000000000, 0.0001505900000000 ] - [ 0.0001621100000000, -0.0002500300000000, 0.0000000000000000 ] - [ 0.0006346200000000, -0.0005249200000000, 0.0000000000000000 ] - [ 0.0001609400000000, -0.0003151900000000, 0.0000000000000000 ] - [ 0.0006344900000000, -0.0005066000000000, 0.0000000000000000 ] - [ -0.0031181500000000, 0.0027150800000000, -0.0005235100000000 ] - [ 0.0009695700000000, -0.0005376300000000, -0.0004871500000000 ] - [ -0.0031162300000000, 0.0036132900000000, 0.0046817300000000 ] - [ 0.0009714600000000, -0.0007181000000000, -0.0001505900000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0382222600000000, -0.0355027600000000, -0.0000000000000000 ] - [ 0.0030676700000000, -0.0016618300000000, -0.0000000000000000 ] - [ -0.0012353000000000, -0.0003705300000000, -0.0000000000000000 ] - [ 0.0020303500000000, 0.0017569400000000, -0.0000000000000000 ] - [ -0.0008854700000000, -0.0000667600000000, -0.0020194000000000 ] - [ 0.0009584400000000, -0.0006736500000000, 0.0014024100000000 ] - [ -0.0005706700000000, 0.0003172900000000, 0.0006197300000000 ] - [ 0.0003764300000000, 0.0002402600000000, 0.0003982400000000 ] - [ -0.0008854700000000, -0.0000667600000000, 0.0020194000000000 ] - [ 0.0009584400000000, -0.0006736500000000, -0.0014024100000000 ] - [ -0.0005706700000000, 0.0003172900000000, -0.0006197300000000 ] - [ 0.0003764300000000, 0.0002402600000000, -0.0003982400000000 ] - [ -0.0037334300000000, -0.0025239400000000, -0.0036125400000000 ] - [ 0.0029025100000000, -0.0020893900000000, -0.0001536800000000 ] - [ -0.0020022000000000, 0.0012037600000000, 0.0004983500000000 ] - [ 0.0006111500000000, 0.0001988900000000, 0.0006113900000000 ] - [ -0.0003343800000000, -0.0000735800000000, -0.0000000000000000 ] - [ 0.0004709300000000, -0.0002311000000000, -0.0000000000000000 ] - [ -0.0004288000000000, 0.0001681200000000, -0.0000000000000000 ] - [ 0.0004745900000000, 0.0003123600000000, -0.0000000000000000 ] - [ -0.0037334300000000, -0.0025239400000000, 0.0036125400000000 ] - [ 0.0029025100000000, -0.0020893900000000, 0.0001536800000000 ] - [ -0.0020022000000000, 0.0012037600000000, -0.0004983500000000 ] - [ 0.0006111500000000, 0.0001988900000000, -0.0006113900000000 ] - [ 0.0464706300000000, 0.0405834300000000, -0.0000000000000000 ] - [ -0.0023234300000000, -0.0013086800000000, -0.0000000000000000 ] - [ -0.0006545800000000, -0.0013107500000000, -0.0000000000000000 ] - [ -0.0002020900000000, -0.0000523600000000, -0.0000000000000000 ] - [ 0.0013620500000000, 0.0010127900000000, -0.0008989800000000 ] - [ -0.0014938600000000, -0.0009617600000000, 0.0002633900000000 ] - [ -0.0005786000000000, -0.0009636900000000, 0.0001951700000000 ] - [ -0.0006632100000000, -0.0005983200000000, -0.0000945600000000 ] - [ 0.0013620500000000, 0.0010127900000000, 0.0008989800000000 ] - [ -0.0014938600000000, -0.0009617600000000, -0.0002633900000000 ] - [ -0.0005786000000000, -0.0009636900000000, -0.0001951700000000 ] - [ -0.0006632100000000, -0.0005983200000000, 0.0000945600000000 ] - [ -0.0048889200000000, -0.0057181900000000, -0.0000000000000000 ] - [ 0.0004699700000000, 0.0019624700000000, -0.0000000000000000 ] - [ 0.0013245800000000, 0.0019548400000000, -0.0000000000000000 ] - [ 0.0067298800000000, 0.0055508200000000, -0.0000000000000000 ] - [ 0.0005598300000000, 0.0004710300000000, -0.0000071900000000 ] - [ 0.0007978100000000, 0.0010339200000000, 0.0003704500000000 ] - [ 0.0010936100000000, 0.0010305700000000, 0.0000664300000000 ] - [ -0.0006041400000000, -0.0006492800000000, 0.0001052600000000 ] - [ 0.0005598300000000, 0.0004710300000000, 0.0000071900000000 ] - [ 0.0007978100000000, 0.0010339200000000, -0.0003704500000000 ] - [ 0.0010936100000000, 0.0010305700000000, -0.0000664300000000 ] - [ -0.0006041400000000, -0.0006492800000000, -0.0001052600000000 ] - [ -0.0056106100000000, 0.0043523700000000, -0.0020898100000000 ] - [ -0.0056383700000000, 0.0034812500000000, 0.0068591600000000 ] - [ -0.0002872400000000, 0.0000311200000000, -0.0005429500000000 ] - [ -0.0002864500000000, 0.0002090000000000, 0.0000320100000000 ] - [ -0.0004038500000000, 0.0004316700000000, -0.0000000000000000 ] - [ -0.0004008400000000, 0.0004964500000000, -0.0000000000000000 ] - [ -0.0002858100000000, 0.0002380200000000, -0.0000000000000000 ] - [ -0.0002848700000000, 0.0002196900000000, -0.0000000000000000 ] - [ -0.0056106100000000, 0.0043523700000000, 0.0020898100000000 ] - [ -0.0056383700000000, 0.0034812500000000, -0.0068591600000000 ] - [ -0.0002872400000000, 0.0000311200000000, 0.0005429500000000 ] - [ -0.0002864500000000, 0.0002090000000000, -0.0000320100000000 ] - [ 0.0038748500000000, -0.0034787700000000, -0.0005275400000000 ] - [ -0.0002217900000000, -0.0002082900000000, -0.0004858600000000 ] - [ 0.0038767600000000, -0.0043653100000000, 0.0046888300000000 ] - [ -0.0002196300000000, -0.0000335800000000, -0.0001516900000000 ] - [ 0.0005861300000000, -0.0004973400000000, -0.0000000000000000 ] - [ 0.0001099300000000, -0.0002196100000000, -0.0000000000000000 ] - [ 0.0005852300000000, -0.0004294900000000, -0.0000000000000000 ] - [ 0.0001096900000000, -0.0002376000000000, -0.0000000000000000 ] - [ 0.0038748500000000, -0.0034787700000000, 0.0005275400000000 ] - [ -0.0002217900000000, -0.0002082900000000, 0.0004858600000000 ] - [ 0.0038767600000000, -0.0043653100000000, -0.0046888300000000 ] - [ -0.0002196300000000, -0.0000335800000000, 0.0001516900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001089800000000, 0.0001089800000000, 0.0031591600000000 ] - [ 0.0000023300000000, 0.0000027900000000, 0.0032133700000000 ] - [ 0.0000027900000000, 0.0000023300000000, 0.0032133700000000 ] - [ -0.0000002900000000, -0.0000002900000000, 0.0004957200000000 ] - [ 0.0010336800000000, 0.0010336800000000, -0.0015086600000000 ] - [ -0.0007732700000000, 0.0007156900000000, -0.0016197700000000 ] - [ 0.0007156900000000, -0.0007732700000000, -0.0016197700000000 ] - [ -0.0002520900000000, -0.0002520900000000, -0.0003320600000000 ] - [ -0.0010243700000000, -0.0010243700000000, -0.0015197400000000 ] - [ 0.0007696100000000, -0.0007114500000000, -0.0016101800000000 ] - [ -0.0007114500000000, 0.0007696100000000, -0.0016101800000000 ] - [ 0.0002567700000000, 0.0002567700000000, -0.0003315800000000 ] - [ 0.0046638800000000, 0.0046638800000000, 0.0139557600000000 ] - [ 0.0007457600000000, -0.0006762600000000, 0.0004956400000000 ] - [ -0.0006762600000000, 0.0007457600000000, 0.0004956400000000 ] - [ 0.0001055900000000, 0.0001055900000000, 0.0002702700000000 ] - [ -0.0000049400000000, -0.0000049400000000, -0.0022813400000000 ] - [ 0.0000003200000000, -0.0000003900000000, -0.0010038100000000 ] - [ -0.0000003900000000, 0.0000003200000000, -0.0010038100000000 ] - [ -0.0000003400000000, -0.0000003400000000, -0.0005308200000000 ] - [ -0.0042532100000000, -0.0042532100000000, 0.0132970300000000 ] - [ -0.0007578100000000, 0.0006849400000000, 0.0004947100000000 ] - [ 0.0006849400000000, -0.0007578100000000, 0.0004947100000000 ] - [ -0.0001037400000000, -0.0001037400000000, 0.0002767200000000 ] - [ -0.0008436800000000, -0.0008436800000000, -0.0355109700000000 ] - [ -0.0003676600000000, -0.0003695200000000, -0.0008269700000000 ] - [ -0.0003695200000000, -0.0003676600000000, -0.0008269700000000 ] - [ -0.0003755100000000, -0.0003755100000000, -0.0003081700000000 ] - [ -0.0012775800000000, -0.0012775800000000, 0.0032594200000000 ] - [ -0.0001067500000000, -0.0001743200000000, 0.0004199000000000 ] - [ -0.0001743200000000, -0.0001067500000000, 0.0004199000000000 ] - [ -0.0004668900000000, -0.0004668900000000, 0.0001744100000000 ] - [ 0.0005105600000000, 0.0005105600000000, 0.0032166900000000 ] - [ -0.0006334400000000, -0.0005675500000000, 0.0004237100000000 ] - [ -0.0005675500000000, -0.0006334400000000, 0.0004237100000000 ] - [ -0.0002785300000000, -0.0002785300000000, 0.0001740800000000 ] - [ 0.0003739200000000, 0.0003739200000000, -0.0050325800000000 ] - [ 0.0003713500000000, 0.0003672800000000, -0.0008782400000000 ] - [ 0.0003672800000000, 0.0003713500000000, -0.0008782400000000 ] - [ 0.0003332000000000, 0.0003332000000000, -0.0017360900000000 ] - [ 0.0003660300000000, 0.0003660300000000, -0.0001317500000000 ] - [ 0.0000009600000000, 0.0003046200000000, 0.0004579200000000 ] - [ 0.0003046200000000, 0.0000009600000000, 0.0004579200000000 ] - [ 0.0002708700000000, 0.0002708700000000, 0.0002744800000000 ] - [ 0.0003608800000000, 0.0003608800000000, -0.0000953200000000 ] - [ 0.0007407100000000, 0.0004370700000000, 0.0004600500000000 ] - [ 0.0004370700000000, 0.0007407100000000, 0.0004600500000000 ] - [ 0.0004820300000000, 0.0004820300000000, 0.0002746400000000 ] - [ 0.0064994700000000, -0.0043425400000000, 0.0009428900000000 ] - [ -0.0024674500000000, 0.0008841500000000, 0.0009177100000000 ] - [ -0.0003395600000000, 0.0005241000000000, -0.0002101200000000 ] - [ -0.0009175700000000, 0.0008603100000000, -0.0002106200000000 ] - [ -0.0003724600000000, 0.0003733600000000, 0.0007952300000000 ] - [ -0.0003743500000000, 0.0003737700000000, 0.0007949500000000 ] - [ -0.0003731100000000, 0.0003727500000000, 0.0003546800000000 ] - [ -0.0003727600000000, 0.0003728800000000, 0.0003545700000000 ] - [ -0.0071639700000000, 0.0050283800000000, 0.0009374900000000 ] - [ 0.0017376300000000, -0.0001668800000000, 0.0009628800000000 ] - [ -0.0004053600000000, 0.0002217100000000, -0.0002106100000000 ] - [ 0.0001705400000000, -0.0001132700000000, -0.0002100200000000 ] - [ -0.0043425400000000, 0.0064994700000000, 0.0009428900000000 ] - [ 0.0005241000000000, -0.0003395600000000, -0.0002101200000000 ] - [ 0.0008841500000000, -0.0024674500000000, 0.0009177100000000 ] - [ 0.0008603100000000, -0.0009175700000000, -0.0002106200000000 ] - [ 0.0003733600000000, -0.0003724600000000, 0.0007952300000000 ] - [ 0.0003727500000000, -0.0003731100000000, 0.0003546800000000 ] - [ 0.0003737700000000, -0.0003743500000000, 0.0007949500000000 ] - [ 0.0003728800000000, -0.0003727600000000, 0.0003545700000000 ] - [ 0.0050283800000000, -0.0071639700000000, 0.0009374900000000 ] - [ 0.0002217100000000, -0.0004053600000000, -0.0002106100000000 ] - [ -0.0001668800000000, 0.0017376300000000, 0.0009628800000000 ] - [ -0.0001132700000000, 0.0001705400000000, -0.0002100200000000 ]