mirror of https://github.com/phonopy/phono3py.git
560 lines
26 KiB
YAML
560 lines
26 KiB
YAML
phono3py:
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version: 1.21.0
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frequency_unit_conversion_factor: 15.633302
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symmetry_tolerance: 1.00000e-05
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nac_unit_conversion_factor: 14.399652
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physical_unit:
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atomic_mass: "AMU"
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space_group:
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type: "Fm-3m"
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number: 225
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Hall_symbol: "-F 4 2 3"
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primitive_matrix:
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- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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supercell_matrix:
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- [ 1, 0, 0 ]
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- [ 0, 1, 0 ]
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- [ 0, 0, 1 ]
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primitive_cell:
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lattice:
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- [ 0.000000000000000, 2.820280000000000, 2.820280000000000 ] # a
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- [ 2.820280000000000, 0.000000000000000, 2.820280000000000 ] # b
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- [ 2.820280000000000, 2.820280000000000, 0.000000000000000 ] # c
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points:
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- symbol: Na # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 22.989769
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- symbol: Cl # 2
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 35.453000
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reciprocal_lattice: # without 2pi
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- [ -0.177287361538571, 0.177287361538571, 0.177287361538571 ] # a*
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- [ 0.177287361538571, -0.177287361538571, 0.177287361538571 ] # b*
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- [ 0.177287361538571, 0.177287361538571, -0.177287361538571 ] # c*
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unit_cell:
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lattice:
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- [ 5.640560000000000, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 5.640560000000000, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 5.640560000000000 ] # c
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points:
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- symbol: Na # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 2
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 3
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 4
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Cl # 5
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 6
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 7
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 8
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 5
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supercell:
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lattice:
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- [ 5.640560000000000, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 5.640560000000000, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 5.640560000000000 ] # c
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points:
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- symbol: Na # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 2
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 3
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 4
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Cl # 5
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 6
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 7
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 8
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 5
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phonon_primitive_cell:
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lattice:
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- [ 0.000000000000000, 2.820280000000000, 2.820280000000000 ] # a
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- [ 2.820280000000000, 0.000000000000000, 2.820280000000000 ] # b
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- [ 2.820280000000000, 2.820280000000000, 0.000000000000000 ] # c
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points:
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- symbol: Na # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 22.989769
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- symbol: Cl # 2
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 35.453000
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reciprocal_lattice: # without 2pi
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- [ -0.177287361538571, 0.177287361538571, 0.177287361538571 ] # a*
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- [ 0.177287361538571, -0.177287361538571, 0.177287361538571 ] # b*
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- [ 0.177287361538571, 0.177287361538571, -0.177287361538571 ] # c*
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phonon_supercell:
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lattice:
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- [ 5.640560000000000, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 5.640560000000000, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 5.640560000000000 ] # c
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points:
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- symbol: Na # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 2
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 3
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 4
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Cl # 5
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 6
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 7
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 8
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 5
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born_effective_charge:
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- # 1 (Na)
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- [ 1.095955099999999, 0.000000000000000, -0.000000000000000 ]
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- [ 0.000000000000000, 1.095955100000001, -0.000000000000000 ]
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- [ 0.000000000000000, -0.000000000000000, 1.095955100000000 ]
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- # 2 (Cl)
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- [ -1.095955099999999, -0.000000000000000, 0.000000000000000 ]
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- [ -0.000000000000000, -1.095955100000001, 0.000000000000000 ]
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- [ -0.000000000000000, 0.000000000000000, -1.095955100000000 ]
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dielectric_constant:
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- [ 2.546185249999997, -0.000000000000000, 0.000000000000000 ]
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- [ -0.000000000000000, 2.546185249999997, 0.000000000000000 ]
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- [ -0.000000000000000, 0.000000000000000, 2.546185249999997 ]
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displacement_pairs:
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- atom: 1
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displacement:
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[ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
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displacement_id: 1
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forces:
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- [ -0.0488184400000000, 0.0000000000000000, -0.0000000000000000 ]
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- [ -0.0018872500000000, -0.0000000000000000, 0.0000000000000000 ]
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- [ 0.0057712500000000, -0.0000000000000000, 0.0000000000000000 ]
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- [ 0.0057712500000000, -0.0000000000000000, 0.0000000000000000 ]
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- [ -0.0017955700000000, -0.0000000000000000, 0.0000000000000000 ]
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- [ 0.0316532100000000, -0.0000000000000000, 0.0000000000000000 ]
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- [ 0.0046527800000000, -0.0000000000000000, 0.0000000000000000 ]
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- [ 0.0046527800000000, -0.0000000000000000, 0.0000000000000000 ]
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paired_with:
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- atom: 1
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pair_distance: 0.00000000
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displacement:
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[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
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displacement_id: 3
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forces:
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- [ -0.0846566100000000, -0.0339547600000000, 0.0000000000000000 ]
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- [ -0.0031115000000000, 0.0040307100000000, 0.0000000000000000 ]
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- [ 0.0099657100000000, -0.0013868100000000, 0.0000000000000000 ]
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- [ 0.0099732800000000, 0.0040500600000000, 0.0000000000000000 ]
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- [ -0.0029524800000000, -0.0013188000000000, 0.0000000000000000 ]
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- [ 0.0546884600000000, 0.0031547700000000, 0.0000000000000000 ]
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- [ 0.0080265000000000, 0.0221812100000000, 0.0000000000000000 ]
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- [ 0.0080666400000000, 0.0032436200000000, 0.0000000000000000 ]
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- atom: 1
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pair_distance: 0.00000000
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displacement:
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[ -0.0212132034355960, -0.0212132034355960, 0.0000000000000000 ]
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displacement_id: 4
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forces:
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- [ -0.0138960500000000, 0.0340687600000000, 0.0000000000000000 ]
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- [ -0.0006007700000000, -0.0040274600000000, 0.0000000000000000 ]
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- [ 0.0016421200000000, 0.0013879800000000, 0.0000000000000000 ]
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- [ 0.0016433200000000, -0.0040282200000000, 0.0000000000000000 ]
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- [ -0.0005733500000000, 0.0013229000000000, 0.0000000000000000 ]
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- [ 0.0091629300000000, -0.0032321300000000, 0.0000000000000000 ]
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- [ 0.0013069300000000, -0.0222543300000000, 0.0000000000000000 ]
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- [ 0.0013148600000000, -0.0032374900000000, 0.0000000000000000 ]
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- atom: 2
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pair_distance: 3.98847823
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displacement:
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[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
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displacement_id: 5
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forces:
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- [ -0.0501966400000000, 0.0040372400000000, 0.0000000000000000 ]
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- [ -0.0359996400000000, -0.0341109000000000, 0.0000000000000000 ]
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- [ 0.0098116100000000, 0.0040393500000000, 0.0000000000000000 ]
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- [ 0.0098084900000000, -0.0013793400000000, 0.0000000000000000 ]
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- [ 0.0204581000000000, 0.0032290200000000, 0.0000000000000000 ]
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- [ 0.0303328700000000, -0.0013130000000000, 0.0000000000000000 ]
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- [ 0.0078999600000000, 0.0032474600000000, 0.0000000000000000 ]
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- [ 0.0078852500000000, 0.0222501600000000, 0.0000000000000000 ]
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- atom: 2
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pair_distance: 3.98847823
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displacement:
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[ -0.0212132034355960, -0.0212132034355960, 0.0000000000000000 ]
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displacement_id: 6
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forces:
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- [ -0.0474398600000000, -0.0040328700000000, 0.0000000000000000 ]
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- [ 0.0322257000000000, 0.0341072200000000, 0.0000000000000000 ]
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- [ 0.0017321700000000, -0.0040395900000000, 0.0000000000000000 ]
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- [ 0.0017353300000000, 0.0013791500000000, 0.0000000000000000 ]
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- [ -0.0240476400000000, -0.0032287200000000, 0.0000000000000000 ]
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- [ 0.0329606900000000, 0.0013137500000000, 0.0000000000000000 ]
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- [ 0.0014063900000000, -0.0032477300000000, 0.0000000000000000 ]
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- [ 0.0014272300000000, -0.0222512100000000, 0.0000000000000000 ]
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- atom: 3
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pair_distance: 3.98847823
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displacement:
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[ 0.0173205080756890, 0.0173205080756890, 0.0173205080756890 ]
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displacement_id: 7
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forces:
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- [ -0.0455469300000000, -0.0011535000000000, 0.0032697900000000 ]
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- [ 0.0013828300000000, 0.0032699700000000, -0.0011526300000000 ]
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- [ -0.0218567600000000, -0.0276336500000000, -0.0276377000000000 ]
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- [ 0.0046177100000000, 0.0032701700000000, 0.0032708800000000 ]
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- [ 0.0008190700000000, 0.0181189000000000, 0.0026143700000000 ]
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- [ 0.0342592200000000, 0.0026132700000000, 0.0181204200000000 ]
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- [ 0.0035518600000000, -0.0010990200000000, -0.0010984100000000 ]
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- [ 0.0227729900000000, 0.0026138600000000, 0.0026132700000000 ]
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- atom: 3
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pair_distance: 3.98847823
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displacement:
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[ -0.0173205080756890, -0.0173205080756890, -0.0173205080756890 ]
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displacement_id: 8
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forces:
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- [ -0.0520890900000000, 0.0011561800000000, -0.0032811200000000 ]
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- [ -0.0051567400000000, -0.0032697700000000, 0.0011525900000000 ]
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- [ 0.0334063100000000, 0.0276308600000000, 0.0276476000000000 ]
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- [ 0.0069255500000000, -0.0032698200000000, -0.0032705700000000 ]
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- [ -0.0044068200000000, -0.0181184200000000, -0.0026140600000000 ]
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- [ 0.0290325000000000, -0.0026148900000000, -0.0181175600000000 ]
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- [ 0.0057515600000000, 0.0010995000000000, 0.0010985800000000 ]
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- [ -0.0134632600000000, -0.0026136300000000, -0.0026154700000000 ]
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- atom: 5
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pair_distance: 4.88486825
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displacement:
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[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
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displacement_id: 9
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forces:
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- [ -0.0500538200000000, -0.0012339900000000, 0.0000000000000000 ]
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- [ 0.0204304800000000, 0.0033010900000000, 0.0000000000000000 ]
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- [ 0.0090722700000000, 0.0223179000000000, 0.0000000000000000 ]
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- [ 0.0090888300000000, 0.0033176000000000, 0.0000000000000000 ]
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- [ -0.0483806000000000, -0.0465933900000000, 0.0000000000000000 ]
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- [ 0.0294541000000000, 0.0105383300000000, 0.0000000000000000 ]
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- [ 0.0151897800000000, -0.0021959000000000, 0.0000000000000000 ]
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- [ 0.0151989700000000, 0.0105483600000000, 0.0000000000000000 ]
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- atom: 5
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pair_distance: 4.88486825
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displacement:
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[ -0.0212132034355960, -0.0212132034355960, 0.0000000000000000 ]
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displacement_id: 10
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forces:
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- [ -0.0475836600000000, 0.0012366800000000, 0.0000000000000000 ]
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- [ -0.0242044900000000, -0.0033005300000000, 0.0000000000000000 ]
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- [ 0.0024715100000000, -0.0223171000000000, 0.0000000000000000 ]
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- [ 0.0024552500000000, -0.0033176200000000, 0.0000000000000000 ]
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- [ 0.0447955800000000, 0.0465867300000000, 0.0000000000000000 ]
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- [ 0.0338415600000000, -0.0105375800000000, 0.0000000000000000 ]
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- [ -0.0058847800000000, 0.0021956400000000, 0.0000000000000000 ]
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- [ -0.0058909700000000, -0.0105462100000000, 0.0000000000000000 ]
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- atom: 6
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pair_distance: 2.82028000
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displacement:
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[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
|
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displacement_id: 11
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|
forces:
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|
- [ -0.0263157900000000, 0.0033102900000000, 0.0000000000000000 ]
|
|
- [ -0.0031350100000000, -0.0012346100000000, 0.0000000000000000 ]
|
|
- [ 0.0090753700000000, 0.0033175500000000, 0.0000000000000000 ]
|
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- [ 0.0090581400000000, 0.0223164900000000, 0.0000000000000000 ]
|
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- [ -0.0040031100000000, 0.0105367500000000, 0.0000000000000000 ]
|
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- [ -0.0150379100000000, -0.0465939800000000, 0.0000000000000000 ]
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- [ 0.0151819600000000, 0.0105422200000000, 0.0000000000000000 ]
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- [ 0.0151763500000000, -0.0021947000000000, 0.0000000000000000 ]
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- atom: 6
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pair_distance: 2.82028000
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displacement:
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|
[ -0.0212132034355960, -0.0212132034355960, 0.0000000000000000 ]
|
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displacement_id: 12
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forces:
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|
- [ -0.0717349200000000, -0.0032350100000000, 0.0000000000000000 ]
|
|
- [ -0.0006466500000000, 0.0012354500000000, 0.0000000000000000 ]
|
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- [ 0.0024634400000000, -0.0033166200000000, 0.0000000000000000 ]
|
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- [ 0.0024793600000000, -0.0223161900000000, 0.0000000000000000 ]
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- [ 0.0004099400000000, -0.0105421900000000, 0.0000000000000000 ]
|
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- [ 0.0787830700000000, 0.0465215400000000, 0.0000000000000000 ]
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- [ -0.0058827700000000, -0.0105472900000000, 0.0000000000000000 ]
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- [ -0.0058714800000000, 0.0022003100000000, 0.0000000000000000 ]
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- atom: 7
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pair_distance: 2.82028000
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displacement:
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[ 0.0173205080756890, 0.0173205080756890, 0.0173205080756890 ]
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displacement_id: 13
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|
forces:
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|
- [ -0.0461051300000000, 0.0182002400000000, 0.0026953000000000 ]
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- [ 0.0008079600000000, 0.0026943700000000, 0.0181989400000000 ]
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- [ 0.0047588800000000, -0.0010135000000000, -0.0010129300000000 ]
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- [ 0.0239700300000000, 0.0026956500000000, 0.0026960400000000 ]
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- [ 0.0068092300000000, -0.0017983700000000, 0.0086030900000000 ]
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- [ 0.0402474300000000, 0.0086032800000000, -0.0017981600000000 ]
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- [ -0.0333457400000000, -0.0379838500000000, -0.0379839500000000 ]
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- [ 0.0028573500000000, 0.0086021800000000, 0.0086016700000000 ]
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- atom: 7
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pair_distance: 2.82028000
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displacement:
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[ -0.0173205080756890, -0.0173205080756890, -0.0173205080756890 ]
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displacement_id: 14
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forces:
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- [ -0.0515052500000000, -0.0181502200000000, -0.0026973100000000 ]
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- [ -0.0045816200000000, -0.0026927900000000, -0.0181973400000000 ]
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- [ 0.0067854300000000, 0.0010139800000000, 0.0010126900000000 ]
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- [ -0.0124234000000000, -0.0026931600000000, -0.0026951300000000 ]
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- [ -0.0103957300000000, 0.0017995200000000, -0.0086021000000000 ]
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- [ 0.0230480900000000, -0.0085989400000000, 0.0017979800000000 ]
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- [ 0.0426178300000000, 0.0379223500000000, 0.0379837500000000 ]
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- [ 0.0064546500000000, -0.0086007300000000, -0.0086025400000000 ]
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- atom: 5
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displacement:
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|
[ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
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displacement_id: 2
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forces:
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|
- [ -0.0017558600000000, 0.0000000000000000, -0.0000000000000000 ]
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|
- [ 0.0316547000000000, 0.0000000000000000, -0.0000000000000000 ]
|
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- [ 0.0046811700000000, 0.0000000000000000, -0.0000000000000000 ]
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