# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e995601c-f433-4850-ae0f-7352620cec5a/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 NO2 / Im-3 (204) / materials id 2789](https://mdr.nims.go.jp/datasets/b3c53a76-4354-424c-ba02-4c7324bf9fc1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Im-3" number: 204 Hall_symbol: "-I 2 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.964453105000000, 3.964453105000000, 3.964453105000000 ] # a - [ 3.964453105000000, -3.964453105000000, 3.964453105000000 ] # b - [ 3.964453105000000, 3.964453105000000, -3.964453105000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.613471560000000, 0.613471560000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.386528440000000, 0.000000000000000, 0.386528440000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.613471560000000, 0.613471560000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.386528440000000, 0.386528440000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.613471560000000, 0.000000000000000, 0.613471560000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.386528440000000, 0.386528440000000 ] mass: 14.006700 - symbol: O # 7 coordinates: [ 0.860390880000000, 0.532138170000000, 0.671747290000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.328252710000000, 0.860390880000000, 0.188643590000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.811356410000000, 0.671747290000000, 0.139609120000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.328252710000000, 0.139609120000000, 0.467861830000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.188643590000000, 0.328252710000000, 0.860390880000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.671747290000000, 0.139609120000000, 0.811356410000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.467861830000000, 0.328252710000000, 0.139609120000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.532138170000000, 0.671747290000000, 0.860390880000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.671747290000000, 0.860390880000000, 0.532138170000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.860390880000000, 0.188643590000000, 0.328252710000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.139609120000000, 0.811356410000000, 0.671747290000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.139609120000000, 0.467861830000000, 0.328252710000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.126120800715084, 0.126120800715084 ] # a* - [ 0.126120800715084, 0.000000000000000, 0.126120800715084 ] # b* - [ 0.126120800715084, 0.126120800715084, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.928906210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.928906210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.928906210000000 ] # c points: - symbol: N # 1 coordinates: [ 0.613471560000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.386528440000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.613471560000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.386528440000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.613471560000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.386528440000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.113471560000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.886528440000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.113471560000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.886528440000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 11 coordinates: [ 0.500000000000000, 0.113471560000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 12 coordinates: [ 0.886528440000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: O # 13 coordinates: [ 0.171747290000000, 0.500000000000000, 0.360390880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.360390880000000, 0.828252710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.139609120000000, 0.671747290000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.139609120000000, 0.328252710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.360390880000000, 0.828252710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.139609120000000, 0.671747290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.139609120000000, 0.328252710000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.360390880000000, 0.171747290000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.360390880000000, 0.171747290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.828252710000000, 0.500000000000000, 0.360390880000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.671747290000000, 0.000000000000000, 0.139609120000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.328252710000000, 0.000000000000000, 0.139609120000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.671747290000000, 0.000000000000000, 0.860390880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 26 coordinates: [ 0.860390880000000, 0.328252710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.639609120000000, 0.171747290000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 28 coordinates: [ 0.639609120000000, 0.828252710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.860390880000000, 0.328252710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.639609120000000, 0.171747290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.639609120000000, 0.828252710000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.860390880000000, 0.671747290000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.860390880000000, 0.671747290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.328252710000000, 0.000000000000000, 0.860390880000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.171747290000000, 0.500000000000000, 0.639609120000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.828252710000000, 0.500000000000000, 0.639609120000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 7.928906210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.928906210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.928906210000000 ] # c points: - symbol: N # 1 coordinates: [ 0.613471560000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.386528440000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.613471560000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.386528440000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.613471560000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.386528440000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.113471560000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.886528440000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.113471560000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.886528440000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 11 coordinates: [ 0.500000000000000, 0.113471560000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 12 coordinates: [ 0.886528440000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: O # 13 coordinates: [ 0.171747290000000, 0.500000000000000, 0.360390880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.360390880000000, 0.828252710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.139609120000000, 0.671747290000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.139609120000000, 0.328252710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.360390880000000, 0.828252710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.139609120000000, 0.671747290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.139609120000000, 0.328252710000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.360390880000000, 0.171747290000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.360390880000000, 0.171747290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.828252710000000, 0.500000000000000, 0.360390880000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.671747290000000, 0.000000000000000, 0.139609120000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.328252710000000, 0.000000000000000, 0.139609120000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.671747290000000, 0.000000000000000, 0.860390880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 26 coordinates: [ 0.860390880000000, 0.328252710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.639609120000000, 0.171747290000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 28 coordinates: [ 0.639609120000000, 0.828252710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.860390880000000, 0.328252710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.639609120000000, 0.171747290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.639609120000000, 0.828252710000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.860390880000000, 0.671747290000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.860390880000000, 0.671747290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.328252710000000, 0.000000000000000, 0.860390880000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.171747290000000, 0.500000000000000, 0.639609120000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.828252710000000, 0.500000000000000, 0.639609120000000 ] mass: 15.999400 reduced_to: 24displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4375492200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0081232100000000, 0.0001734400000000, 0.0000000000000000 ] - [ 0.0019979100000000, 0.0000000000000000, -0.0002028600000000 ] - [ 0.0019979100000000, 0.0000000000000000, 0.0002028600000000 ] - [ 0.0081232100000000, -0.0001734400000000, 0.0000000000000000 ] - [ 0.1063780800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015792000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0093417900000000, -0.0005136700000000, 0.0000000000000000 ] - [ 0.0004928800000000, 0.0000000000000000, 0.0005429100000000 ] - [ 0.0004928800000000, 0.0000000000000000, -0.0005429100000000 ] - [ -0.0093417900000000, 0.0005136700000000, 0.0000000000000000 ] - [ 0.0008388100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006233000000000, 0.0000000000000000, -0.0000900000000000 ] - [ 0.0029784200000000, 0.0011608300000000, 0.0000000000000000 ] - [ -0.0008461500000000, 0.0002429800000000, 0.0001981300000000 ] - [ -0.0039094600000000, 0.0017865800000000, 0.0000000000000000 ] - [ 0.0003608700000000, -0.0004683300000000, -0.0001212800000000 ] - [ -0.0039094600000000, -0.0017865800000000, 0.0000000000000000 ] - [ -0.0008461500000000, 0.0002429800000000, -0.0001981300000000 ] - [ 0.0003608700000000, -0.0004683300000000, 0.0001212800000000 ] - [ 0.0029784200000000, -0.0011608300000000, 0.0000000000000000 ] - [ -0.0005346500000000, 0.0000000000000000, -0.0006851400000000 ] - [ 0.1912638200000000, 0.0000000000000000, 0.2086144100000000 ] - [ -0.0251455400000000, 0.0000000000000000, 0.0229354900000000 ] - [ 0.1912638200000000, 0.0000000000000000, -0.2086144100000000 ] - [ -0.0044965600000000, -0.0018080200000000, 0.0000000000000000 ] - [ 0.0003608700000000, 0.0004683300000000, 0.0001212800000000 ] - [ 0.0045421700000000, -0.0010966100000000, 0.0000000000000000 ] - [ -0.0008461500000000, -0.0002429800000000, -0.0001981300000000 ] - [ 0.0045421700000000, 0.0010966100000000, 0.0000000000000000 ] - [ 0.0003608700000000, 0.0004683300000000, -0.0001212800000000 ] - [ -0.0008461500000000, -0.0002429800000000, 0.0001981300000000 ] - [ -0.0044965600000000, 0.0018080200000000, 0.0000000000000000 ] - [ -0.0251455400000000, 0.0000000000000000, -0.0229354900000000 ] - [ -0.0006233000000000, 0.0000000000000000, 0.0000900000000000 ] - [ -0.0005346500000000, 0.0000000000000000, 0.0006851400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.4435429700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0079276400000000, -0.0009424500000000, 0.0000000000000000 ] - [ -0.0019336400000000, 0.0000000000000000, 0.0009209300000000 ] - [ -0.0019336400000000, 0.0000000000000000, -0.0009209300000000 ] - [ -0.0079276400000000, 0.0009424500000000, 0.0000000000000000 ] - [ -0.1059654100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007959400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0091974200000000, -0.0002100000000000, 0.0000000000000000 ] - [ -0.0004947400000000, 0.0000000000000000, 0.0002374500000000 ] - [ -0.0004947400000000, 0.0000000000000000, -0.0002374500000000 ] - [ 0.0091974200000000, 0.0002100000000000, 0.0000000000000000 ] - [ -0.0015726500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005101300000000, 0.0000000000000000, -0.0006969000000000 ] - [ -0.0037454500000000, -0.0010555700000000, 0.0000000000000000 ] - [ 0.0008138000000000, 0.0005647000000000, -0.0002723200000000 ] - [ 0.0046138400000000, -0.0016432300000000, 0.0000000000000000 ] - [ -0.0003574800000000, -0.0003488900000000, 0.0002162300000000 ] - [ 0.0046138400000000, 0.0016432300000000, 0.0000000000000000 ] - [ 0.0008138000000000, 0.0005647000000000, 0.0002723200000000 ] - [ -0.0003574800000000, -0.0003488900000000, -0.0002162300000000 ] - [ -0.0037454500000000, 0.0010555700000000, 0.0000000000000000 ] - [ 0.0006201400000000, 0.0000000000000000, -0.0001127200000000 ] - [ -0.1930005200000000, 0.0000000000000000, -0.2019310900000000 ] - [ 0.0237307400000000, 0.0000000000000000, -0.0209440000000000 ] - [ -0.1930005200000000, 0.0000000000000000, 0.2019310900000000 ] - [ 0.0035854600000000, 0.0018469500000000, 0.0000000000000000 ] - [ -0.0003574800000000, 0.0003488900000000, -0.0002162300000000 ] - [ -0.0036728600000000, 0.0011756100000000, 0.0000000000000000 ] - [ 0.0008138000000000, -0.0005647000000000, 0.0002723200000000 ] - [ -0.0036728600000000, -0.0011756100000000, 0.0000000000000000 ] - [ -0.0003574800000000, 0.0003488900000000, 0.0002162300000000 ] - [ 0.0008138000000000, -0.0005647000000000, -0.0002723200000000 ] - [ 0.0035854600000000, -0.0018469500000000, 0.0000000000000000 ] - [ 0.0237307400000000, 0.0000000000000000, 0.0209440000000000 ] - [ 0.0005101300000000, 0.0000000000000000, 0.0006969000000000 ] - [ 0.0006201400000000, 0.0000000000000000, 0.0001127200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0026900300000000, -0.1225346500000000, 0.0000000000000000 ] - [ 0.0006621600000000, 0.0015886600000000, 0.0000000000000000 ] - [ -0.0000247400000000, -0.0007932800000000, 0.0003710400000000 ] - [ -0.0000247400000000, -0.0007932800000000, -0.0003710400000000 ] - [ -0.0007827100000000, 0.0023452000000000, 0.0000000000000000 ] - [ -0.0014905000000000, 0.0618057200000000, 0.0000000000000000 ] - [ 0.0003576600000000, 0.0000047500000000, 0.0000000000000000 ] - [ -0.0007338700000000, 0.0001263000000000, 0.0000000000000000 ] - [ -0.0000011700000000, 0.0030642000000000, 0.0003738600000000 ] - [ -0.0000011700000000, 0.0030642000000000, -0.0003738600000000 ] - [ 0.0009139700000000, 0.0008623400000000, 0.0000000000000000 ] - [ -0.0003797400000000, -0.0000188000000000, 0.0000000000000000 ] - [ -0.0000459200000000, -0.0000156400000000, -0.0003900400000000 ] - [ -0.0003255100000000, -0.0000460500000000, 0.0000000000000000 ] - [ 0.0001108200000000, 0.0007482100000000, 0.0001788500000000 ] - [ 0.0006160700000000, -0.0010018000000000, 0.0000000000000000 ] - [ 0.0001332800000000, -0.0016779700000000, -0.0004558200000000 ] - [ 0.0002262800000000, -0.0010751000000000, 0.0000000000000000 ] - [ 0.0001108200000000, 0.0007482100000000, -0.0001788500000000 ] - [ 0.0001332800000000, -0.0016779700000000, 0.0004558200000000 ] - [ -0.0005198900000000, -0.0001253900000000, 0.0000000000000000 ] - [ 0.0000558300000000, -0.0000116100000000, -0.0003845200000000 ] - [ -0.0009534700000000, 0.0448380700000000, -0.0014175600000000 ] - [ 0.0003431800000000, -0.0151640100000000, 0.0001716400000000 ] - [ -0.0009534700000000, 0.0448380700000000, 0.0014175600000000 ] - [ -0.0006723400000000, -0.0007285100000000, 0.0000000000000000 ] - [ -0.0001395000000000, -0.0009060600000000, -0.0005508600000000 ] - [ 0.0009200600000000, -0.0001610000000000, 0.0000000000000000 ] - [ -0.0000894300000000, -0.0000211200000000, 0.0002825100000000 ] - [ -0.0002265600000000, -0.0002854500000000, 0.0000000000000000 ] - [ -0.0001395000000000, -0.0009060600000000, 0.0005508600000000 ] - [ -0.0000894300000000, -0.0000211200000000, -0.0002825100000000 ] - [ -0.0000328600000000, -0.0008777800000000, 0.0000000000000000 ] - [ 0.0003431800000000, -0.0151640100000000, -0.0001716400000000 ] - [ -0.0000459200000000, -0.0000156400000000, 0.0003900400000000 ] - [ 0.0000558300000000, -0.0000116100000000, 0.0003845200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0220445900000000, 0.0000000000000000, -1.1980126799999999 ] - [ 0.0000005800000000, -0.0003675400000000, -0.0007924100000000 ] - [ -0.0007087500000000, 0.0000000000000000, 0.0084074800000000 ] - [ 0.0007304500000000, 0.0000000000000000, 0.0076661200000000 ] - [ 0.0000005800000000, 0.0003675400000000, -0.0007924100000000 ] - [ -0.0002832100000000, 0.0000000000000000, 0.0247414200000000 ] - [ 0.0003733700000000, 0.0000000000000000, 0.0013699200000000 ] - [ -0.0000571000000000, -0.0003851800000000, 0.0030700700000000 ] - [ 0.0008225000000000, 0.0000000000000000, -0.0088861400000000 ] - [ -0.0008263300000000, 0.0000000000000000, -0.0096264600000000 ] - [ -0.0000571000000000, 0.0003851800000000, 0.0030700700000000 ] - [ -0.0003700200000000, 0.0000000000000000, 0.0040682900000000 ] - [ 0.0002320100000000, 0.0000000000000000, -0.0010837500000000 ] - [ -0.0003742100000000, 0.0000541500000000, 0.0006941300000000 ] - [ 0.0006805100000000, -0.0018931200000000, -0.0036060700000000 ] - [ 0.0003952700000000, 0.0000419400000000, 0.0002207700000000 ] - [ -0.0002574200000000, 0.0007994400000000, 0.0047632700000000 ] - [ 0.0003952700000000, -0.0000419400000000, 0.0002207700000000 ] - [ -0.0006948600000000, 0.0026713800000000, -0.0035245300000000 ] - [ 0.0002590500000000, -0.0015813700000000, 0.0046795200000000 ] - [ -0.0003742100000000, -0.0000541500000000, 0.0006941300000000 ] - [ -0.0006530900000000, 0.0000000000000000, -0.0022563500000000 ] - [ 0.2172467500000000, 0.0000000000000000, 0.5863085300000000 ] - [ -0.0286423000000000, 0.0000000000000000, 0.0201020600000000 ] - [ -0.1943689000000000, 0.0000000000000000, 0.5382610300000000 ] - [ -0.0003964000000000, 0.0000380200000000, 0.0016010200000000 ] - [ 0.0002590500000000, 0.0015813700000000, 0.0046795200000000 ] - [ 0.0004251300000000, 0.0000388800000000, -0.0013032300000000 ] - [ -0.0006948600000000, -0.0026713800000000, -0.0035245300000000 ] - [ 0.0004251300000000, -0.0000388800000000, -0.0013032300000000 ] - [ -0.0002574200000000, -0.0007994400000000, 0.0047632700000000 ] - [ 0.0006805100000000, 0.0018931200000000, -0.0036060700000000 ] - [ -0.0003964000000000, -0.0000380200000000, 0.0016010200000000 ] - [ 0.0281157900000000, 0.0000000000000000, 0.0191187400000000 ] - [ -0.0003298700000000, 0.0000000000000000, -0.0003067600000000 ] - [ 0.0007450800000000, 0.0000000000000000, -0.0014765100000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001952900000000, 0.0000000000000000, 0.0002812900000000 ] - [ 0.0047173900000000, -0.0005474000000000, 0.0004990600000000 ] - [ -0.0000837400000000, 0.0000000000000000, -0.0007354400000000 ] - [ -0.0002225600000000, 0.0000000000000000, -0.0015019400000000 ] - [ 0.0047173900000000, 0.0005474000000000, 0.0004990600000000 ] - [ -0.0009470100000000, 0.0000000000000000, 0.0007064000000000 ] - [ 0.1930886500000000, 0.0000000000000000, -0.2025603600000000 ] - [ -0.0035697300000000, -0.0006115700000000, -0.0002322500000000 ] - [ -0.0007979900000000, 0.0000000000000000, 0.0022038600000000 ] - [ -0.0010359200000000, 0.0000000000000000, 0.0013530500000000 ] - [ -0.0035697300000000, 0.0006115700000000, -0.0002322500000000 ] - [ -0.0251560500000000, 0.0000000000000000, -0.0280569200000000 ] - [ -0.1722421700000000, 0.0000000000000000, 0.2202596400000000 ] - [ 0.0015327600000000, 0.0011279700000000, 0.0005072000000000 ] - [ -0.0001139800000000, 0.0005237600000000, 0.0005061200000000 ] - [ -0.0016891400000000, 0.0006303900000000, -0.0004091800000000 ] - [ 0.0003775300000000, -0.0009742600000000, -0.0007592400000000 ] - [ -0.0016891400000000, -0.0006303900000000, -0.0004091800000000 ] - [ -0.0001242000000000, 0.0003630700000000, 0.0006319400000000 ] - [ 0.0008720500000000, 0.0001084500000000, -0.0011298900000000 ] - [ 0.0015327600000000, -0.0011279700000000, 0.0005072000000000 ] - [ 0.0088543500000000, 0.0000000000000000, 0.0103280700000000 ] - [ 0.0001718400000000, 0.0000000000000000, 0.0004032300000000 ] - [ 0.0004394000000000, 0.0000000000000000, -0.0000682000000000 ] - [ 0.0002803500000000, 0.0000000000000000, -0.0006811200000000 ] - [ -0.0021471900000000, -0.0005034300000000, 0.0000774100000000 ] - [ 0.0008720500000000, -0.0001084500000000, -0.0011298900000000 ] - [ 0.0022908500000000, -0.0007571200000000, 0.0001164100000000 ] - [ -0.0001242000000000, -0.0003630700000000, 0.0006319400000000 ] - [ 0.0022908500000000, 0.0007571200000000, 0.0001164100000000 ] - [ 0.0003775300000000, 0.0009742600000000, -0.0007592400000000 ] - [ -0.0001139800000000, -0.0005237600000000, 0.0005061200000000 ] - [ -0.0021471900000000, 0.0005034300000000, 0.0000774100000000 ] - [ 0.0001991300000000, 0.0000000000000000, -0.0005816300000000 ] - [ -0.0318923100000000, 0.0000000000000000, 0.0138201600000000 ] - [ 0.0252466400000000, 0.0000000000000000, -0.0147852700000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009371700000000, 0.0000000000000000, -0.0002828900000000 ] - [ -0.0047197400000000, -0.0002011300000000, -0.0005085100000000 ] - [ 0.0000891400000000, 0.0000000000000000, 0.0014689700000000 ] - [ 0.0002252300000000, 0.0000000000000000, 0.0007554600000000 ] - [ -0.0047197400000000, 0.0002011300000000, -0.0005085100000000 ] - [ 0.0002096100000000, 0.0000000000000000, -0.0006952700000000 ] - [ -0.1912278300000000, 0.0000000000000000, 0.2084039700000000 ] - [ 0.0035573500000000, -0.0001353900000000, 0.0002282900000000 ] - [ 0.0008108000000000, 0.0000000000000000, -0.0014572000000000 ] - [ 0.0010420900000000, 0.0000000000000000, -0.0020798300000000 ] - [ 0.0035573500000000, 0.0001353900000000, 0.0002282900000000 ] - [ 0.0237222700000000, 0.0000000000000000, 0.0287023500000000 ] - [ 0.1720124600000000, 0.0000000000000000, -0.2269609500000000 ] - [ -0.0022961200000000, -0.0010206700000000, -0.0004990000000000 ] - [ 0.0001176300000000, 0.0002473600000000, -0.0006013100000000 ] - [ 0.0024693300000000, -0.0005324300000000, 0.0004011400000000 ] - [ -0.0003760900000000, 0.0001989800000000, 0.0008492000000000 ] - [ 0.0024693300000000, 0.0005324300000000, 0.0004011400000000 ] - [ 0.0001263200000000, 0.0004030300000000, -0.0005316700000000 ] - [ -0.0008626000000000, -0.0008760400000000, 0.0010194200000000 ] - [ -0.0022961200000000, 0.0010206700000000, -0.0004990000000000 ] - [ -0.0087966000000000, 0.0000000000000000, -0.0110364700000000 ] - [ -0.0002685300000000, 0.0000000000000000, 0.0003694200000000 ] - [ -0.0003341400000000, 0.0000000000000000, 0.0008336500000000 ] - [ -0.0003785600000000, 0.0000000000000000, -0.0000900600000000 ] - [ 0.0013701400000000, 0.0006029400000000, -0.0000707200000000 ] - [ -0.0008626000000000, 0.0008760400000000, 0.0010194200000000 ] - [ -0.0015066700000000, 0.0008509400000000, -0.0001170800000000 ] - [ 0.0001263200000000, -0.0004030300000000, -0.0005316700000000 ] - [ -0.0015066700000000, -0.0008509400000000, -0.0001170800000000 ] - [ -0.0003760900000000, -0.0001989800000000, 0.0008492000000000 ] - [ 0.0001176300000000, -0.0002473600000000, -0.0006013100000000 ] - [ 0.0013701400000000, -0.0006029400000000, -0.0000707200000000 ] - [ -0.0000988200000000, 0.0000000000000000, -0.0001970600000000 ] - [ 0.0316997300000000, 0.0000000000000000, -0.0138061200000000 ] - [ -0.0254031400000000, 0.0000000000000000, 0.0157325300000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003842300000000, -0.0000156400000000, 0.0000481700000000 ] - [ -0.0003024100000000, -0.0000304400000000, -0.0001299600000000 ] - [ -0.0000007100000000, 0.0006507400000000, 0.0003693100000000 ] - [ -0.0000074600000000, -0.0012893500000000, -0.0004085500000000 ] - [ 0.0002972600000000, 0.0007516500000000, 0.0001423800000000 ] - [ -0.0003922700000000, -0.0000129200000000, 0.0000096200000000 ] - [ 0.0015148300000000, 0.0448423700000000, -0.0022150300000000 ] - [ -0.0007194000000000, -0.0012188500000000, 0.0000979800000000 ] - [ -0.0000053600000000, 0.0015763200000000, 0.0003980300000000 ] - [ -0.0000048700000000, 0.0002019400000000, -0.0003716400000000 ] - [ 0.0006413300000000, -0.0004411500000000, -0.0001022200000000 ] - [ -0.0006435500000000, -0.0151654200000000, -0.0001753200000000 ] - [ -0.0011032200000000, -0.0223310900000000, 0.0021056500000000 ] - [ 0.0002287300000000, 0.0009311100000000, 0.0003731700000000 ] - [ -0.0000723900000000, -0.0000001800000000, -0.0000930100000000 ] - [ 0.0006848800000000, -0.0000995300000000, 0.0006094500000000 ] - [ -0.0000050700000000, -0.0005341000000000, -0.0000702300000000 ] - [ 0.0001534900000000, -0.0001723000000000, -0.0006236500000000 ] - [ 0.0006066700000000, 0.0018863200000000, -0.0003547500000000 ] - [ -0.0003569200000000, -0.0009944900000000, 0.0004447800000000 ] - [ -0.0009947600000000, 0.0007991300000000, -0.0003555300000000 ] - [ 0.0001116900000000, 0.0036759100000000, -0.0002987400000000 ] - [ -0.0000547000000000, 0.0000180400000000, 0.0003988400000000 ] - [ 0.0000470400000000, 0.0000505500000000, 0.0004108700000000 ] - [ -0.0000259200000000, 0.0000021900000000, -0.0004398300000000 ] - [ -0.0003889700000000, -0.0000598200000000, -0.0000681500000000 ] - [ 0.0003685800000000, -0.0001770400000000, -0.0005450300000000 ] - [ 0.0004672600000000, 0.0004067600000000, 0.0000066300000000 ] - [ -0.0006246500000000, 0.0010731900000000, 0.0004525700000000 ] - [ 0.0004150100000000, 0.0003494400000000, -0.0000078400000000 ] - [ 0.0000063700000000, 0.0002946600000000, 0.0001477000000000 ] - [ 0.0000726700000000, -0.0008429800000000, 0.0000327700000000 ] - [ -0.0004460600000000, -0.0001527300000000, 0.0000745400000000 ] - [ 0.0000378200000000, -0.0000113700000000, -0.0004239700000000 ] - [ -0.0000575300000000, -0.0153798200000000, 0.0002083100000000 ] - [ 0.0001683600000000, 0.0014189100000000, 0.0003527000000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006621900000000, 0.0000000000000000, -0.0007012300000000 ] - [ -0.0011939500000000, -0.0002850800000000, -0.0013018700000000 ] - [ -0.0000994400000000, 0.0000000000000000, 0.0037313600000000 ] - [ 0.0005744100000000, 0.0000000000000000, 0.0037629900000000 ] - [ -0.0011939500000000, 0.0002850800000000, -0.0013018700000000 ] - [ -0.0000768600000000, 0.0000000000000000, -0.0018741100000000 ] - [ -0.2161872500000000, 0.0000000000000000, 0.5858418200000000 ] - [ 0.0022903100000000, -0.0005182400000000, 0.0003641300000000 ] - [ 0.0003338100000000, 0.0000000000000000, -0.0036998600000000 ] - [ 0.0001857900000000, 0.0000000000000000, -0.0046428600000000 ] - [ 0.0022903100000000, 0.0005182400000000, 0.0003641300000000 ] - [ 0.0216628300000000, 0.0000000000000000, 0.0196565700000000 ] - [ 0.2352526600000000, 0.0000000000000000, -0.6989710500000000 ] - [ -0.0016100400000000, -0.0004478000000000, -0.0005997700000000 ] - [ -0.0000158100000000, -0.0000984600000000, -0.0018179000000000 ] - [ 0.0009474000000000, 0.0000249500000000, 0.0014817200000000 ] - [ 0.0000291700000000, 0.0009420000000000, 0.0019557700000000 ] - [ 0.0009474000000000, -0.0000249500000000, 0.0014817200000000 ] - [ 0.0002514600000000, 0.0009562800000000, -0.0020398400000000 ] - [ -0.0006179700000000, -0.0016039600000000, 0.0018742900000000 ] - [ -0.0016100400000000, 0.0004478000000000, -0.0005997700000000 ] - [ -0.0107028700000000, 0.0000000000000000, -0.0187160200000000 ] - [ -0.0000659500000000, 0.0000000000000000, 0.0006249700000000 ] - [ -0.0004013500000000, 0.0000000000000000, 0.0012733900000000 ] - [ -0.0003476900000000, 0.0000000000000000, 0.0000774300000000 ] - [ 0.0000998900000000, 0.0001878600000000, -0.0004379700000000 ] - [ -0.0006179700000000, 0.0016039600000000, 0.0018742900000000 ] - [ -0.0009417400000000, 0.0006379900000000, -0.0001294200000000 ] - [ 0.0002514600000000, -0.0009562800000000, -0.0020398400000000 ] - [ -0.0009417400000000, -0.0006379900000000, -0.0001294200000000 ] - [ 0.0000291700000000, -0.0009420000000000, 0.0019557700000000 ] - [ -0.0000158100000000, 0.0000984600000000, -0.0018179000000000 ] - [ 0.0000998900000000, -0.0001878600000000, -0.0004379700000000 ] - [ 0.0002431200000000, 0.0000000000000000, 0.0004429100000000 ] - [ -0.0142363800000000, 0.0000000000000000, 0.1094063300000000 ] - [ -0.0152744800000000, 0.0000000000000000, 0.0050891000000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000773400000000, 0.0000000000000000, 0.0006906300000000 ] - [ 0.0011873000000000, -0.0004452100000000, 0.0012835100000000 ] - [ 0.0000946500000000, 0.0000000000000000, -0.0029434600000000 ] - [ -0.0005718400000000, 0.0000000000000000, -0.0044669000000000 ] - [ 0.0011873000000000, 0.0004452100000000, 0.0012835100000000 ] - [ -0.0006694100000000, 0.0000000000000000, 0.0018620500000000 ] - [ 0.1950775000000000, 0.0000000000000000, -0.5387631200000000 ] - [ -0.0022746700000000, -0.0002255200000000, -0.0003628400000000 ] - [ -0.0003101000000000, 0.0000000000000000, 0.0044055200000000 ] - [ -0.0001996000000000, 0.0000000000000000, 0.0038695100000000 ] - [ -0.0022746700000000, 0.0002255200000000, -0.0003628400000000 ] - [ -0.0222562400000000, 0.0000000000000000, -0.0195633300000000 ] - [ -0.2126152600000000, 0.0000000000000000, 0.6483424100000000 ] - [ 0.0008264400000000, 0.0005370000000000, 0.0005907900000000 ] - [ 0.0000148100000000, 0.0008674100000000, 0.0016974800000000 ] - [ -0.0001743600000000, 0.0000631700000000, -0.0014880500000000 ] - [ -0.0000266000000000, -0.0017012200000000, -0.0018495600000000 ] - [ -0.0001743600000000, -0.0000631700000000, -0.0014880500000000 ] - [ -0.0002493300000000, -0.0001674700000000, 0.0021158100000000 ] - [ 0.0006128300000000, 0.0008289900000000, -0.0019582800000000 ] - [ 0.0008264400000000, -0.0005370000000000, 0.0005907900000000 ] - [ 0.0106697500000000, 0.0000000000000000, 0.0177524600000000 ] - [ -0.0000316200000000, 0.0000000000000000, 0.0001489100000000 ] - [ 0.0004986000000000, 0.0000000000000000, -0.0005001000000000 ] - [ 0.0002451600000000, 0.0000000000000000, -0.0008426500000000 ] - [ -0.0008678500000000, -0.0000901600000000, 0.0004330200000000 ] - [ 0.0006128300000000, -0.0008289900000000, -0.0019582800000000 ] - [ 0.0017002100000000, -0.0005363300000000, 0.0001258300000000 ] - [ -0.0002493300000000, 0.0001674700000000, 0.0021158100000000 ] - [ 0.0017002100000000, 0.0005363300000000, 0.0001258300000000 ] - [ -0.0000266000000000, 0.0017012200000000, -0.0018495600000000 ] - [ 0.0000148100000000, -0.0008674100000000, 0.0016974800000000 ] - [ -0.0008678500000000, 0.0000901600000000, 0.0004330200000000 ] - [ -0.0001424700000000, 0.0000000000000000, -0.0012067900000000 ] - [ 0.0134020000000000, 0.0000000000000000, -0.1056534900000000 ] - [ 0.0152339800000000, 0.0000000000000000, -0.0043070700000000 ]